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_1002490405791354886018747 | 10024904057913548860187475904021155743899719670413186142502026109018609090990748410961840620959496457019695416454043566147387090999877591923430457987450818 | 2025-04-16T20:58:52 | DS_e471qdt7c6db_0 | 1 | Quantum ESPRESSO | DFT-PBEsol | -262.740884 | [
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] | false | 0 | indirect | 2.1261 | null | null | 0 | 0 | null | CO_1229769909274794695558456 | 12297699092747946955584568264001475405382946468729698653340550238590501692049775000427155321561746520651022158560380161393143978857903483517444592960051232 | 6980829103755558182453043437966756334053074496026536159121352870711071298195622032941781234929917888645628506770590871642246935001058844342481997854378013 | [
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[
2.139683561289152,
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true,
true,
true
] | GaNaP | GaNaP | ABC | [
"Ga",
"Na",
"P"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
11,
31,
15
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0
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"jqe_tb_folder__hexagonal__NaGaP__187__559241"
] | null | data/MD/7747/MD_2791133998191121683317747.json | data/MD/8142/MD_8591059991358786845838142.json | null | {"crystal_system": "hexagonal", "jid": "JQE-469043", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Ga_Na_P_kspace/hex_trim_3.in_vnscf_2D-mid_3'", "spacegroup_number": 187, "spacegroup_symbol": "P-6m2", "hash": "85910599913587868458381425365134244342885937157018728335162267461952349246095316376162084351536258486752... | {"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "279113399819112168331774725457951789904192375392764649298971907410941196805160888115936... |
PO_1002441504801675445023622 | 10024415048016754450236226086422491082840995663353512296787394712201262977525283287072120793036975184826856366356976027590106028564692304364915136460212815 | 2025-04-16T16:29:31 | DS_e471qdt7c6db_0 | 1 | Quantum ESPRESSO | DFT-PBEsol | -420.817118 | [
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] | false | 0 | indirect | 4.9149 | null | null | 0 | 0 | null | CO_8857610019001591226533087 | 8857610019001591226533087576228608610119926458103807722400452538321158238791514837922958281410157800294679884180135385088406822480155717491856470662134569 | 2449304433710156638145512557959061545584020292144832064086472025464241938969644893052759460656237110601831329220571909878350984137599945818763361380681401 | [
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] | [
true,
true,
true
] | Re2Zn | Re2Zn | A2B | [
"Re",
"Zn"
] | [
0.6666666666666666,
0.3333333333333333
] | [
30,
75,
75
] | 3 | 2 | 0 | [
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] | null | data/MD/7747/MD_2791133998191121683317747.json | data/MD/2821/MD_9099338785019510978122821.json | null | {"crystal_system": "cubic", "jid": "JQE-733952", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Re_Zn_kspace/POSCAR_mg2si_vnscf_vol-mid_2'", "spacegroup_number": 225, "spacegroup_symbol": "Fm-3m", "hash": "90993387850195109781228212936449345944268552328370685871770127657770368435470074880059584998851077726689984081... | {"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "279113399819112168331774725457951789904192375392764649298971907410941196805160888115936... |
PO_1002485942627566813902679 | 10024859426275668139026797083797908459158794850828264093153618639351884260535997577874468854330137977649746740300773237089111286307090810541641455456950620 | 2025-04-16T15:44:18 | DS_e471qdt7c6db_0 | 1 | Quantum ESPRESSO | DFT-PBEsol | -123.090273 | [
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]
] | false | 0 | indirect | 1.47 | null | null | 0 | 0 | null | CO_5073338194978945349036970 | 5073338194978945349036970057935259163022097440345813449874740902115664953535460821603259203414876685666164113548963297125979319892082005926719328133811068 | 5539582745416387810372017405466326062807274187366773788714185214117046330208279121628539559373158419769083599266977456653008991536862989522485867340736567 | [
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] | [
true,
true,
true
] | BeBiCl | BeBiCl | ABC | [
"Be",
"Bi",
"Cl"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
4,
83,
17
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0,
0,
0
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"jqe_tb_folder__hexagonal__BeBiCl__187__551583"
] | null | data/MD/7747/MD_2791133998191121683317747.json | data/MD/0963/MD_5804200846341121093140963.json | null | {"crystal_system": "hexagonal", "jid": "JQE-182879", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Be_Bi_Cl_kspace/POSCAR_mgb2_2_vnscf_vol-mid_2'", "spacegroup_number": 187, "spacegroup_symbol": "P-6m2", "hash": "580420084634112109314096304320677604047478491962306002245075898246157894238250037173018249297713587405... | {"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "279113399819112168331774725457951789904192375392764649298971907410941196805160888115936... |
PO_1002401256615823144633069 | 10024012566158231446330692854933790182112170488226206130324762342679844321109633108925577060932915434643747731663349451988407402618756294570819416384441729 | 2025-04-16T15:42:26 | DS_e471qdt7c6db_0 | 1 | Quantum ESPRESSO | DFT-PBEsol | -412.971566 | [
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[
0,
0,
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] | false | 0 | indirect | 2.7048 | null | null | 0.93792 | 0.567452 | null | CO_3396508143094087486455269 | 3396508143094087486455269384090948148595936048094351075457381142610940881244171350770512411243724126711479740708634083399738277480658159351752737768834442 | 11623302056977615377191740779161282745653642639200208505725896288740412272141940425797351812796551544825104105538557891896391316617817921257888107985379455 | [
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] | [
true,
true,
true
] | Cu2Si2 | CuSi | AB | [
"Cu",
"Si"
] | [
0.5,
0.5
] | [
29,
29,
14,
14
] | 4 | 2 | 0 | [
0,
0,
0
] | [
"jqe_tb_folder__tetragonal__CuSi__129__318893"
] | null | data/MD/7747/MD_2791133998191121683317747.json | data/MD/7020/MD_5340985895930281732017020.json | null | {"crystal_system": "tetragonal", "jid": "JQE-426866", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Cu_Si_kspace/rocksalt.in.2lay_vnscf_2D_5'", "spacegroup_number": 129, "spacegroup_symbol": "P4/nmm", "hash": "534098589593028173201702080629555376943232551336681632121216139339073704519429977952916443571646563879654... | {"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "279113399819112168331774725457951789904192375392764649298971907410941196805160888115936... |
PO_1002438755665782824375929 | 10024387556657828243759290093645761025849875155316277947038764659924424108017679531768705211156340945390426160018474891549721700503501939874162921665496788 | 2025-04-16T17:57:27 | DS_e471qdt7c6db_0 | 1 | Quantum ESPRESSO | DFT-PBEsol | -248.42824 | [
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] | false | 0 | indirect | 4.9856 | null | null | 3.676596 | 2.706343 | null | CO_7591417636896847670915527 | 7591417636896847670915527114012038210340742348890635452857356578927778469422997721454511039877815812278124362681795626302646743909450802907908854179966554 | 1965352483738493505529300815998993939811770327989801463410259999766046854088712458597664337486249525686684926306409609283635174881554883985053745448571237 | [
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[
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0.62896129296029... | [
true,
true,
true
] | NW3 | NW3 | A3B | [
"N",
"W"
] | [
0.25,
0.75
] | [
74,
74,
74,
7
] | 4 | 2 | 0 | [
0,
0,
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] | [
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] | null | data/MD/7747/MD_2791133998191121683317747.json | data/MD/0028/MD_8285018537633007074530028.json | null | {"crystal_system": "monoclinic", "jid": "JQE-833727", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/W_N_kspace/POSCAR_pd3te_vnscf_vol_1'", "spacegroup_number": 8, "spacegroup_symbol": "Cm", "hash": "82850185376330070745300281765207701231414151706520355687012959020496551838326869285277038383852675560438133264699911... | {"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "279113399819112168331774725457951789904192375392764649298971907410941196805160888115936... |
PO_1002425251763730893572838 | 10024252517637308935728385407096859735993360476042631831024461758937821156794794098211379712681040382273181632184822529860062365159001132390061408513716254 | 2025-04-16T16:23:41 | DS_e471qdt7c6db_0 | 1 | Quantum ESPRESSO | DFT-PBEsol | -107.170644 | [
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] | false | 0 | indirect | -2.8188 | null | null | 0.162224 | 0.10815 | null | CO_1063051827103634899279735 | 10630518271036348992797357544446772701173283663421112432075369566632813277961363713957158588065918551143343682223423685278737400375402405855594588902285741 | 1190418029047995779251844637077040908735708480218902823300486915431027816714558489225785431144198060467136444527667934197798877656348245853225643043441425 | [
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] | [
true,
true,
true
] | AlCrO | AlCrO | ABC | [
"Al",
"Cr",
"O"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
13,
24,
8
] | 3 | 3 | 0 | [
0,
0,
0
] | [
"jqe_tb_folder__trigonal__AlCrO__156__377608"
] | null | data/MD/7747/MD_2791133998191121683317747.json | data/MD/0755/MD_1336655260440284410140755.json | null | {"crystal_system": "trigonal", "jid": "JQE-48005", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Al_Cr_O_kspace/fcc_tern.in_vnscf_vol-mid_4'", "spacegroup_number": 156, "spacegroup_symbol": "P3m1", "hash": "133665526044028441014075541544548097111663323168527841606503286294461233335352110576738475848592855521318228... | {"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "279113399819112168331774725457951789904192375392764649298971907410941196805160888115936... |
PO_1002491744184162574864304 | 10024917441841625748643040434473213443414525193722337455047533651082198955537052424484081775292374560096496170892251520365015738153519753560767514632948821 | 2025-04-16T16:28:13 | DS_e471qdt7c6db_0 | 1 | Quantum ESPRESSO | DFT-PBEsol | -235.242633 | [
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true
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82
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29
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0.5
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30
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26,
17
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true,
true
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28,
50
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51
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true,
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34
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33
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true,
true
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true
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49,
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52
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51
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45
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4
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50,
79
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End of preview. Expand in Data Studio
Cite this dataset
Garrity, K. F., and Choudhary, K. JARVIS QE TB. ColabFit, 2023. https://doi.org/10.60732/9e9e5b29
Cite this dataset
Garrity, K. F., and Choudhary, K. JARVIS QE TB. ColabFit, 2023. https://doi.org/10.60732/9e9e5b29This 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_e471qdt7c6db_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
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Dataset Name
JARVIS QE TB
Description
The QE-TB dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This subset contains configurations generated in Quantum ESPRESSO. JARVIS is a set of tools and datasets built to meet current materials design challenges.
Dataset authors
Kevin F. Garrity, Kamal Choudhary
Publication
https://doi.org/10.1103/PhysRevMaterials.7.044603
Original data link
https://ndownloader.figshare.com/files/29070555
License
CC-BY-4.0
Number of unique molecular configurations
829576
Number of atoms
2578920
Elements included
Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Cl, Co, Cr, Cs, Cu, F, Fe, Ga, Ge, H, Hf, Hg, I, In, Ir, K, La, Li, Mg, 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, formation energy, atomic forces, electronic band gap, cauchy stress
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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