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_1000859400539738342793454 | 10008594005397383427934549261913233858940094196273128044044137504736265833350397214435822627814187202881869769450689445268868780561341219149585946647714357 | 2025-04-16T16:33:14 | DS_1nbddfnjxbjc_0 | 1 | VASP | DFT-PBE | null | null | null | null | 2.216142 | indirect | null | null | null | null | null | null | CO_1412317441752378895919528 | 1412317441752378895919528694638089834448926607638099347748911210808573996849455405810092199764354572627744531326853510879383896745379770260449918617866343 | 1957544690163789949477496471224097155157593258586848294493689904450239060192954540471373652058176718127553035605623927414311594245911899240263762577826813 | [
[
2.33364224618342,
1.3473289790293268,
4.870739969531565
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[
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4.870739969531565
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[
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]
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[
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[
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],
[
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7.474576513288866e-12,
10.959164931446026
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[
0,
2.4915625118637763e-12,
3.653054977148675
],
[
1.639856089309332,
-0.1456561057282256,
6.08842496191445... | [
true,
true,
true
] | B2Fe2O6 | BFeO3 | A3BC | [
"B",
"Fe",
"O"
] | [
0.2,
0.2,
0.6
] | [
26,
26,
5,
5,
8,
8,
8,
8,
8,
8
] | 10 | 3 | 0 | [
0,
0,
0
] | [
"snumat__snumatid_SM-18067__1665__Band_gap_GGA"
] | null | data/MD/9649/MD_3350581822568755326329649.json | data/MD/7142/MD_1246642962604835885677142.json | null | {"ICSD_number": "34474", "Magnetic_ordering": "AFM", "SNUMAT_id": "SM-18067", "Space_group_rlx": 167, "Structure_rlx": "Primitive cell \n 1.00000000000000 \n 2.3336422461834201 1.3473289790293268 4.8707399695315647\n -2.3336422461834201 1.3473289790293268 4.870739969531... | {"fundamental_or_optical": "optical", "keys": {"band-gap": "Band_gap_GGA_optical"}, "spin-orbit-coupling": "False", "hash": "3350581822568755326329649868340205509652961976012890162090295902815878829181156140446741418655858551245467907012787737217481142971852172626498052459658820", "id": "MD_3350581822568755326329649"} |
PO_1000994938735376381499706 | 10009949387353763814997064833760339776218087597627003647582385703788539950604689490917099674398249702602682206290766216870652466254197146689239050582118204 | 2025-04-16T16:29:45 | DS_1nbddfnjxbjc_0 | 1 | VASP | DFT-PBE | null | null | null | null | 0.81904 | indirect | null | null | null | null | null | null | CO_1077700899680707073024790 | 10777008996807070730247905449225702946573912892107079676810750676906223199622105816623918885655239349650432465731329012369041785728098259712262806428623402 | 11192318201466732728381468491099899687002783443087630171073923228138834352980397578619071881094701130285395310756001328560124400357883889610610941655581442 | [
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[
-2.2307801153043565,
3.863824500218531,
0
],
[
0,
0,
5.241139845908279
]
] | [
[
0,
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[
2.230780115306576,
1.2879415000715624,
3.775203339021416
],
[
-2.219254033620667e-12,
2.575883000146969,
1.4659365068868637
],
[
0,
0,
3.256259377286143
],
[
0,
0,
1.9848804686221366
]
] | [
true,
true,
true
] | C2Na2Pd | C2Na2Pd | A2B2C | [
"C",
"Na",
"Pd"
] | [
0.4,
0.4,
0.2
] | [
46,
11,
11,
6,
6
] | 5 | 3 | 0 | [
0,
0,
0
] | [
"snumat__snumatid_SM-17659__3614__Band_gap_GGA"
] | null | data/MD/5750/MD_3594208559504778576845750.json | data/MD/5874/MD_1965597457814191201055874.json | null | {"ICSD_number": "411388", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-17659", "Space_group_rlx": 164, "Structure_rlx": "Primitive Cell \n 1.00000000000000 \n 4.4615602306087130 0.0000000000000000 0.0000000000000000\n -2.2307801153043565 3.8638245002185312 0.000000000000... | {"fundamental_or_optical": "fundamental", "keys": {"band-gap": "Band_gap_GGA"}, "spin-orbit-coupling": "False", "hash": "359420855950477857684575081490003698843808186706237622096164600061533231412264531740903131548693588097046644553748128461362082849427677607975147593284625", "id": "MD_3594208559504778576845750"} |
PO_1000945862370472078438473 | 10009458623704720784384731220709785173609013774610572620716418118065621449429819509424268770357924177150941590082481014410428605834133775345932650323921751 | 2025-04-16T21:38:17 | DS_1nbddfnjxbjc_0 | 1 | VASP | DFT-PBE | null | null | null | null | 1.586688 | direct | null | null | null | null | null | null | CO_7413906560877644313143121 | 7413906560877644313143121933477080035405667672317844335310846088265647234857167207202412068334739054985086761920904543945160990132347773724883751994910716 | 11225600042753322182193953821981270235894594452384563766022947216420699060276414846255930407566504737835798242071939856438125717963470526180206270701667394 | [
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0
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[
0,
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0
],
[
0,
0,
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]
] | [
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[
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0,
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0
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[
0,
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0
],
[
3.729578355067364,
3.729578355067364,
5.657729505930097
],
[
0,
0,
5.6577... | [
true,
true,
true
] | Br12K4Sn2 | Br6K2Sn | A6B2C | [
"Br",
"K",
"Sn"
] | [
0.6666666666666666,
0.2222222222222222,
0.1111111111111111
] | [
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19,
19,
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35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 18 | 3 | 0 | [
0,
0,
0
] | [
"snumat__snumatid_SM-17422__3307__Band_gap_GGA"
] | null | data/MD/5750/MD_3594208559504778576845750.json | data/MD/9146/MD_6438263423993107761639146.json | null | {"ICSD_number": "30212", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-17422", "Space_group_rlx": 90, "Structure_rlx": "Primitive Cell \n 1.00000000000000 \n 7.4591567101347280 0.0000000000000000 0.0000000000000000\n 0.0000000000000000 7.4591567101347280 0.00000000000000... | {"fundamental_or_optical": "fundamental", "keys": {"band-gap": "Band_gap_GGA"}, "spin-orbit-coupling": "False", "hash": "359420855950477857684575081490003698843808186706237622096164600061533231412264531740903131548693588097046644553748128461362082849427677607975147593284625", "id": "MD_3594208559504778576845750"} |
PO_1000976052329250865820617 | 10009760523292508658206171182731380142712917801573757433419451130945783189230102154051804971270321173506779339370515740626763889090325136499442513029549683 | 2025-04-16T17:25:18 | DS_1nbddfnjxbjc_0 | 1 | VASP | DFT-PBE | null | null | null | null | 2.572472 | direct | null | null | null | null | null | null | CO_1240434180729422841781241 | 12404341807294228417812411032336825921325296053190438263701932004931260708124697455447866708303030839168269305436309247011454344357317184364998573580414781 | 2779632232891801307274435724517886503905719236651602558765556879153560313434447589452985978317616377851647256870183494660502143702096937966473885825670649 | [
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[
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[
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6.786666328738203
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] | [
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[
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[
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[
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5.8301342445718385,
7.971705378604564
],
[
1.2578540905090816,
1.5940890355620403,
... | [
true,
true,
true
] | IrN6Na3O12 | IrN6Na3O12 | A12B6C3D | [
"Ir",
"N",
"Na",
"O"
] | [
0.045454545454545456,
0.2727272727272727,
0.13636363636363635,
0.5454545454545454
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7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22 | 4 | 0 | [
0,
0,
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] | [
"snumat__snumatid_SM-4127__8188__Band_gap_GGA"
] | null | data/MD/9649/MD_3350581822568755326329649.json | data/MD/0850/MD_9374482326166339186210850.json | null | {"ICSD_number": "39572", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-4127", "Space_group_rlx": 166, "Structure_rlx": "cif to poscar 'Ir', 'Na', 'N', 'O'] \n 1.00000000000000 \n 6.2986283012700870 1.4918529804146072 2.0398522437092672\n -0.0138666541437993 6.4728781504768227 2.03985224369703... | {"fundamental_or_optical": "optical", "keys": {"band-gap": "Band_gap_GGA_optical"}, "spin-orbit-coupling": "False", "hash": "3350581822568755326329649868340205509652961976012890162090295902815878829181156140446741418655858551245467907012787737217481142971852172626498052459658820", "id": "MD_3350581822568755326329649"} |
PO_1000952679491450902747465 | 10009526794914509027474653353082701930514888871435869883168357229300009685998811570932331336484267354580338369418502958438912210640336219646887529275442637 | 2025-04-16T19:07:32 | DS_1nbddfnjxbjc_0 | 1 | VASP | DFT-PBE | null | null | null | null | 0.143524 | direct | null | null | null | null | null | null | CO_9334678910038194255979338 | 9334678910038194255979338014944255583578766256816868583710790790420509097291501118348610757051504662725487798908032408748388640576833757751499551413216542 | 7038611210529075056491567559697377803644925470430922514856488705369108225418532667504182000025499944216176110230514768249808967413677222247210196343184435 | [
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[
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[
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] | [
[
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[
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[
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],
[
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4.006507046938952,
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],
[... | [
true,
true,
true
] | Be48P32 | Be3P2 | A3B2 | [
"Be",
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] | [
0.6,
0.4
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... | 80 | 2 | 0 | [
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] | [
"snumat__snumatid_SM-834__2582__Band_gap_GGA"
] | null | data/MD/5750/MD_3594208559504778576845750.json | data/MD/7318/MD_1307072498849905636437318.json | null | {"ICSD_number": "42038", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-834", "Space_group_rlx": 142, "Structure_rlx": "cif to poscar 'Be', 'P'] \n 1.00000000000000 \n -5.1140182967037315 5.1140182967037315 10.1768670789229319\n 5.1140182967037315 -5.1140182967037315 10.176867078922931... | {"fundamental_or_optical": "fundamental", "keys": {"band-gap": "Band_gap_GGA"}, "spin-orbit-coupling": "False", "hash": "359420855950477857684575081490003698843808186706237622096164600061533231412264531740903131548693588097046644553748128461362082849427677607975147593284625", "id": "MD_3594208559504778576845750"} |
PO_1000985797942422720874146 | 10009857979424227208741468083105849762597571740586278969806038503235341434268896198087145534609073383864076296137697173366250741369413578146140164251518842 | 2025-04-16T16:06:20 | DS_1nbddfnjxbjc_0 | 1 | VASP | DFT-PBE | null | null | null | null | 2.999525 | direct | null | null | null | null | null | null | CO_6015350134666177173700964 | 6015350134666177173700964855088247370917924121371145362386752758740293169898674969006842304567349042123318026042671012501971359042410359177604709202514060 | 7708030231561143442458950908790206720033258578713626672056293018191727862735875591393513619089248523046935102991952925368696215843582883306824514508771857 | [
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[
0,
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],
[
0,
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] | [
[
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[
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[
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],
[
0.09499538685262425,
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2.3600866326284646
],
[
... | [
true,
true,
true
] | Cd4Na4O16P4 | CdNaO4P | A4BCD | [
"Cd",
"Na",
"O",
"P"
] | [
0.14285714285714285,
0.14285714285714285,
0.5714285714285714,
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8,
8,
8,
8,
8,
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8,
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] | 28 | 4 | 0 | [
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] | [
"snumat__snumatid_SM-11802__4237__Band_gap_GGA"
] | null | data/MD/9649/MD_3350581822568755326329649.json | data/MD/7481/MD_9384301755089284516697481.json | null | {"ICSD_number": "10153", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-11802", "Space_group_rlx": 33, "Structure_rlx": "Primitive Cell \n 1.00000000000000 \n 5.0718392619433050 0.0000000000000000 0.0000000000000000\n 0.0000000000000000 6.5566771439011475 0.00000000000000... | {"fundamental_or_optical": "optical", "keys": {"band-gap": "Band_gap_GGA_optical"}, "spin-orbit-coupling": "False", "hash": "3350581822568755326329649868340205509652961976012890162090295902815878829181156140446741418655858551245467907012787737217481142971852172626498052459658820", "id": "MD_3350581822568755326329649"} |
PO_1001107395254316060913970 | 10011073952543160609139700426025632677054293427316716598232979836564871036026134242778843924493129582028485098756794815869921900162679583116729169244756599 | 2025-04-16T17:20:02 | DS_1nbddfnjxbjc_0 | 1 | VASP | DFT-PBE | null | null | null | null | 0 | unknown | null | null | null | null | null | null | CO_1233068267155793236178163 | 12330682671557932361781636358517035314737486122454984429434985539887890132083375494523766756062379454443861715520581916814821812931924154130257314268438403 | 10129439218552218571108985851689006628742211775953648172935202900150192375560535534923783113685693135494338699045258787824132360099418825810750984295505014 | [
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] | [
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[
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]... | [
true,
true,
true
] | Li2Mo6Se6 | LiMo3Se3 | A3B3C | [
"Li",
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"Se"
] | [
0.14285714285714285,
0.42857142857142855,
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42,
42,
42,
42,
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34,
34,
34,
34,
34,
34
] | 14 | 3 | 0 | [
0,
0,
0
] | [
"snumat__snumatid_SM-9501__8627__Band_gap_GGA"
] | null | data/MD/5750/MD_3594208559504778576845750.json | data/MD/0663/MD_7116545449579456991200663.json | null | {"ICSD_number": "604519", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-9501", "Space_group_rlx": 176, "Structure_rlx": "Primitive Cell \n 1.00000000000000 \n 8.9606121157174545 0.0000000179145958 0.0000000000000000\n -4.4803060733732218 7.7601177167162110 0.0000000000000... | {"fundamental_or_optical": "fundamental", "keys": {"band-gap": "Band_gap_GGA"}, "spin-orbit-coupling": "False", "hash": "359420855950477857684575081490003698843808186706237622096164600061533231412264531740903131548693588097046644553748128461362082849427677607975147593284625", "id": "MD_3594208559504778576845750"} |
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End of preview. Expand in Data Studio
Cite this dataset
Kim, S., Lee, M., Hong, C., Yoon, Y., An, H., Lee, D., Jeong, W., Yoo, D., Kang, Y., Youn, Y., and Han, S. JARVIS SNUMAT. ColabFit, 2023. https://doi.org/10.60732/d2b06d5a
Cite this dataset
Kim, S., Lee, M., Hong, C., Yoon, Y., An, H., Lee, D., Jeong, W., Yoo, D., Kang, Y., Youn, Y., and Han, S. JARVIS SNUMAT. ColabFit, 2023. https://doi.org/10.60732/d2b06d5aThis 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_1nbddfnjxbjc_0
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Dataset Name
JARVIS SNUMAT
Description
The JARVIS_SNUMAT dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contains band gap data for >10,000 materials, computed using a hybrid functional and considering the stable magnetic ordering. Structure relaxation and band edges are obtained using the PBE XC functional; band gap energy is subsequently obtained using the HSE06 hybrid functional. Optical and fundamental band gap energies are included. Some gap energies are recalculated by including spin-orbit coupling. These are noted in the band gap metadata as "SOC=true". JARVIS is a set of tools and collected datasets built to meet current materials design challenges.
Dataset authors
Sangtae Kim, Miso Lee, Changho Hong, Youngchae Yoon, Hyungmin An, Dongheon Lee, Wonseok Jeong, Dongsun Yoo, Youngho Kang, Yong Youn, Seungwu Han
Publication
https://doi.org/10.1038/s41597-020-00723-8
Original data link
https://ndownloader.figshare.com/files/38521736
License
CC-BY-4.0
Number of unique molecular configurations
10481
Number of atoms
216749
Elements included
Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl, Co, Cr, Cs, Cu, Dy, F, Fe, Ga, Ge, H, He, Hf, Hg, I, In, Ir, K, Kr, La, Li, Lu, Mg, Mn, Mo, N, Na, Nb, Ne, Ni, O, Os, P, Pb, Pd, Pt, Rb, Re, Rh, Ru, S, Sb, Sc, Se, Si, Sn, Sr, Ta, Tc, Te, Th, Ti, Tl, V, W, Xe, Y, Zn, Zr
Properties included
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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