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_4912451802692111774700855 | 4912451802692111774700855349176538862734054212842111775555810925505059067250118672775241449939750726265782049158002296663428248108327389294329039503245129 | 2025-04-16T21:13:01 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.171136 | null | null | null | null | CO_7743013588395514933731073 | 774301358839551493373107383236136188065973732930945368609014349939344153165325683871459071488839754459017028450558566255457434061193546616769350714530955 | 200630887362399435143933998666176161840755850938298271559831187294157676630841546565233396745260543161310774988915929392182097171362551382314096410173823 | [
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[
2.745443214513374,
4.755247136832383,
0
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[
0,
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[
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[
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[
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[
1.372721607256687,
0.7925411894720639,
9... | [
true,
true,
true
] | HIr12Mo4O | HIr12Mo4O | A12B4CD | [
"H",
"Ir",
"Mo",
"O"
] | [
0.05555555555555555,
0.6666666666666666,
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42,
42,
42,
77,
77,
77,
77,
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1
] | 18 | 4 | 0 | [
0,
0,
0
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"tinnet_OH_437"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/0027/MD_8766016551895875466810027.json | null | {"id": "MD_8766016551895875466810027", "hash": "8766016551895875466810027978500973739399203961918983122440337020841322034829410617446751519148335258004095637982677722316915258235236952632542775995742281"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_1002848103117565067652851 | 10028481031175650676528514748412838739378074352281207035917351334711488248104879124090675122109562266699624706045505684050968705557571309503719896032259328 | 2025-04-16T16:26:45 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -3.165433 | null | null | null | null | CO_6157398374236342131532491 | 6157398374236342131532491812645177092054259698867934909955139259237721980806975078556762075825912031032396011207950329754447964303078835882890434600911120 | 2999127363052410505445402956317583194341731293063121228690081329710525391247073948319628712975613345885042657557294914508926002189911479560156473565889606 | [
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[
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[
4.084525202259433,
0... | [
true,
true,
true
] | HORu12Zr4 | HORu12Zr4 | A12B4CD | [
"H",
"O",
"Ru",
"Zr"
] | [
0.05555555555555555,
0.05555555555555555,
0.6666666666666666,
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40,
40,
40,
44,
44,
44,
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1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_451"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/2398/MD_6885876428882165998592398.json | null | {"id": "MD_6885876428882165998592398", "hash": "688587642888216599859239895408921537297615760695507454104788973398462336124570100214976647782611951231152995996442149589090989966686281977631160171481633"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_4964219948937160448592490 | 4964219948937160448592490058523728337477908787623946351310518017003302538081855051781782468130337923359161680727000416825021364939470594026548905174343126 | 2025-04-16T17:11:48 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.32 | null | null | null | null | CO_3582979090754881515601316 | 3582979090754881515601316960000730451533319015191369880201372460080257927791585880370998876663535302993629045009673799098932210623381873172497669208296504 | 4065841033076553900868858072137190025913064394122969415384012867153167871641541561703828302275228626937068983530173402036243229752310922686961034453054991 | [
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[
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[
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[
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],
[
2.683766807624985,
1.... | [
true,
true,
true
] | HCo3ORh13 | Co3HORh13 | A13B3CD | [
"Co",
"H",
"O",
"Rh"
] | [
0.16666666666666666,
0.05555555555555555,
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45,
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27,
45,
45,
45,
45,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_746"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/9538/MD_8202731161804510158769538.json | null | {"id": "MD_8202731161804510158769538", "hash": "8202731161804510158769538849300405072777459081600311558855025231481238477549429231745494159611075788332395586467522486813407473071319035102419230576917972"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_1003489179639500556548707 | 10034891796395005565487076609145843493582512647715851790248424767289191850570486951507098990070643347071751109973857754111368260378577488415792859585847938 | 2025-04-16T16:41:55 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -1.648627 | null | null | null | null | CO_4694937604305895240487884 | 4694937604305895240487884601719867237844935114183808043575395239968438445415289618778819973955242760604675835586192842301178893211173549938114926571935942 | 6149319939157627695401541891940004284968373638563895904699910626037108162406170696082383877362693345085454256796156210338418208444875243981599058014664711 | [
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],
[
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... | [
true,
true,
true
] | HAg4Cu12O | Ag4Cu12HO | A12B4CD | [
"Ag",
"Cu",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
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47,
29,
29,
29,
47,
29,
29,
29,
47,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_193"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/4309/MD_6567341688346500077254309.json | null | {"id": "MD_6567341688346500077254309", "hash": "6567341688346500077254309992731596035791312245110184314773375229434598924054588528200465852196073507318358006879910062630623846002220937514521518629512756"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_4940861819086624935352096 | 4940861819086624935352096851138411276684700102925755701819721766729441209676011182222946710051174072992789978758811600199510294257644966919903268252806062 | 2025-04-16T17:32:02 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -4.125258 | null | null | null | null | CO_1269982798449025933816410 | 1269982798449025933816410466347037918177045587602864146153470636267841817990352852769517108486900992361151814063119897555368046506678864259209493514773961 | 10508129032415667183679845202604446142234999683450100558788124050539824739056243028415306704904325518208356735539718497735085507243924149053588252304873202 | [
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[
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... | [
true,
true,
true
] | HOTi12V4 | HOTi12V4 | A12B4CD | [
"H",
"O",
"Ti",
"V"
] | [
0.05555555555555555,
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22,
22,
22,
23,
23,
23,
23,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_733"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/4093/MD_4880170104791327231144093.json | null | {"id": "MD_4880170104791327231144093", "hash": "4880170104791327231144093861442551557107194696850719594423954811295478422159504582137891704434520980993967293262175552080726810091471416563973118599119678"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_4438559913403636915241653 | 4438559913403636915241653691611938123594339323703962151553479222128307730388339566198366553329672227615266010823602267717328321906566681903130457991407040 | 2025-04-16T18:28:12 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.269618 | null | null | null | null | CO_2930202696471846418194405 | 2930202696471846418194405536780658721505034725921082122919298464663856668199891851842382354147471425676533293942673689583972190705858341893232505238991718 | 10519453214325772586891878593866687932919512414518209587272431554168968987496573191111421286607276926682597850772870250532295486647395479360853640309955771 | [
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[
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[
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... | [
true,
true,
true
] | HMo4ORh12 | HMo4ORh12 | A12B4CD | [
"H",
"Mo",
"O",
"Rh"
] | [
0.05555555555555555,
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42,
42,
42,
45,
45,
45,
45,
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1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_514"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/7847/MD_1009120909220178551767847.json | null | {"id": "MD_1009120909220178551767847", "hash": "10091209092201785517678472981569782851983761057667107067920430880019272339922066253103310191787020598782577296950901902126975380902838983012632076980826711"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_4434823746537019503607280 | 4434823746537019503607280151760705656222527127866608378403532335376403172687644514511317318501412058692460276370838586091859517558620821279440832846503370 | 2025-04-16T21:38:17 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -4.309995 | null | null | null | null | CO_4981483506987748179232094 | 4981483506987748179232094696701590299752176778527034340593661936629756641750307268076422899214969515206397218560886470342569387063285033999628295950249274 | 5393778226707895928809922534027921774089092174658443897111450800424101609502229309261270283265261731328483766731516375800264806212387982946643815021031473 | [
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[
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... | [
true,
true,
true
] | HAu12OOs4 | Au12HOOs4 | A12B4CD | [
"Au",
"H",
"O",
"Os"
] | [
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79,
79,
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76,
76,
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76,
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] | 18 | 4 | 0 | [
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0,
0
] | [
"tinnet_OH_439"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/0659/MD_1250815110237461618350659.json | null | {"id": "MD_1250815110237461618350659", "hash": "12508151102374616183506590147251869361684931017338784820237336753508847978885220439803113574659266827727734047645086467148965602609066568897394912124929201"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
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9... | [
true,
true,
true
] | HFe2Ir14O | Fe2HIr14O | A14B2CD | [
"Fe",
"H",
"Ir",
"O"
] | [
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77,
77,
77,
77,
26,
26,
8,
1
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0,
0,
0
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[
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true,
true,
true
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0.2222222222222222,
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41,
46,
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41,
46,
46,
46,
41,
46,
46,
46,
41,
8,
1
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0,
0
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[
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true,
true
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"O",
"Pd",
"Rh"
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0.05555555555555555,
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46,
46,
45,
46,
46,
46,
45,
46,
46,
46,
45,
8,
1
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0,
0
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[
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[
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1.5474095423291232,
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true,
true,
true
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"Rh"
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0.05555555555555555,
0.2222222222222222,
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45,
45,
45,
28,
45,
45,
45,
28,
45,
45,
45,
28,
8,
1
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0,
0
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7.5
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[
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1.5618218286569239,
9.708... | [
true,
true,
true
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"H",
"O",
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0.2222222222222222,
0.05555555555555555,
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29,
75,
75,
75,
29,
75,
75,
75,
29,
75,
75,
75,
29,
8,
1
] | 18 | 4 | 0 | [
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0
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[
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7.500000000000002
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[
1.4101447944811054,
0.8141474766900156,
9... | [
true,
true,
true
] | HOPt14Re2 | HOPt14Re2 | A14B2CD | [
"H",
"O",
"Pt",
"Re"
] | [
0.05555555555555555,
0.05555555555555555,
0.7777777777777778,
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78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
75,
75,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
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7.500000000000001
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[
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0.7837903635548895,
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true,
true
] | HCr4OOs12 | Cr4HOOs12 | A12B4CD | [
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76,
24,
24,
24,
24,
76,
76,
76,
76,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
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[
2.7224155074424896,
1.5717873260679325,
... | [
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true,
true
] | HCo4OPd12 | Co4HOPd12 | A12B4CD | [
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46,
46,
46,
27,
46,
46,
46,
27,
8,
1
] | 18 | 4 | 0 | [
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0,
0
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[
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0.7860672416787647,
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[
4.084525202259433,
0... | [
true,
true,
true
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"Ru"
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0.05555555555555555,
0.2222222222222222,
0.05555555555555555,
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44,
44,
44,
44,
44,
44,
44,
41,
41,
41,
41,
44,
44,
44,
44,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
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PO_1052536681255992797006007 | 10525366812559927970060073571648362155277531363330659873859649920466662848770781817197330134510660816015988925728304801892431102802634354119947304438271097 | 2025-04-16T21:57:13 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -3.222791 | null | null | null | null | CO_5531008411704169234784654 | 5531008411704169234784654960898184905083225178160473487179159809661667484666789065494811546466768852389875274263408194229770744973874548219547306108295074 | 9958356884255242903059523898135046889188259425908944828817686665821601574220050127927341106247689616758983573667736402322196920024911701580609757914329863 | [
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[
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true,
true
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"H",
"O",
"Os"
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0.1111111111111111,
0.05555555555555555,
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76,
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76,
76,
76,
76,
76,
76,
76,
76,
24,
24,
8,
1
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0,
0
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[
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true,
true,
true
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"O",
"Pt",
"Sc"
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0.05555555555555555,
0.05555555555555555,
0.6666666666666666,
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21,
21,
21,
21,
78,
78,
78,
78,
8,
1
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0
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PO_4551971733795505705869812 | 4551971733795505705869812349973010033653249367264783645534651909942993393374159443253232529279781215786567205362394183672960681996215470325171963979755608 | 2025-04-16T20:38:45 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.428387 | null | null | null | null | CO_1230919516890280717638013 | 12309195168902807176380131844691968013614747560575392774905840444286716329925313398221930137009872774483283995695822446444256472456182636121762027260505614 | 4522188535057328787428755251255675530220680893708923854866426236567501241112371259977770573516813481871078647803635629622970102509044078832553694291558331 | [
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[
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[
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[
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1.6139716021705113,
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true,
true,
true
] | HAu4Ir12O | Au4HIr12O | A12B4CD | [
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"H",
"Ir",
"O"
] | [
0.2222222222222222,
0.05555555555555555,
0.6666666666666666,
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77,
77,
79,
77,
77,
77,
79,
77,
77,
77,
79,
8,
1
] | 18 | 4 | 0 | [
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0,
0
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[
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[
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[
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true,
true,
true
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"H",
"O",
"Ti"
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0.6666666666666666,
0.05555555555555555,
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22,
29,
29,
29,
22,
29,
29,
29,
22,
29,
29,
29,
22,
8,
1
] | 18 | 4 | 0 | [
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0,
0
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PO_1017292044819060609485945 | 10172920448190606094859452375236823932975869557360944282635598139983734131114067290419888251426363579769982489328217649823960539028832946389390807525977406 | 2025-04-16T20:11:54 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -3.903803 | null | null | null | null | CO_6862027499410276904737917 | 686202749941027690473791761120479816529895277217083723888980266864366509745590131951907495807123163843781678297787528749826539902800627101421940357127624 | 6404873209690899042663841601020099448086806375677723861364646768306975475335027101710167988196088308747132336492075720642603163633740814017314166566510136 | [
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[
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[
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[
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1.4755600619552929,
... | [
true,
true,
true
] | HNi12ORe4 | HNi12ORe4 | A12B4CD | [
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"O",
"Re"
] | [
0.05555555555555555,
0.6666666666666666,
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75,
28,
28,
28,
75,
28,
28,
28,
75,
28,
28,
28,
75,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
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[
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[
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true,
true,
true
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79,
46,
46,
46,
79,
46,
46,
46,
79,
8,
1
] | 18 | 4 | 0 | [
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0,
0
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[
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[
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[
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9... | [
true,
true,
true
] | HOPt12V4 | HOPt12V4 | A12B4CD | [
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] | [
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78,
78,
78,
23,
23,
23,
23,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
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[
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[
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true,
true
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"O",
"Zn"
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0.6666666666666666,
0.05555555555555555,
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79,
79,
30,
30,
30,
30,
79,
79,
79,
79,
8,
1
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0.16666666666666666,
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1
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[
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45,
45,
41,
45,
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45,
41,
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1
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true
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1
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[
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true
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78,
27,
78,
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1
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[
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1
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[
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true,
true,
true
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"H",
"O",
"Pd",
"Zr"
] | [
0.05555555555555555,
0.05555555555555555,
0.6666666666666666,
0.2222222222222222
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46,
46,
46,
46,
40,
40,
40,
40,
46,
46,
46,
46,
8,
1
] | 18 | 4 | 0 | [
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0,
0
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[
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true,
true
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"Pt"
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0.05555555555555555,
0.05555555555555555,
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0.6666666666666666
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78,
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76,
76,
76,
76,
78,
78,
78,
78,
8,
1
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[
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true,
true
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"Zn"
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0.05555555555555555,
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30,
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45,
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45,
45,
8,
1
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[
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true,
true,
true
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"Zn"
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0.05555555555555555,
0.6666666666666666,
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30,
30,
77,
77,
77,
77,
8,
1
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[
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true,
true,
true
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0.6666666666666666,
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28,
28,
28,
79,
79,
79,
79,
8,
1
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0
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[
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true,
true,
true
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22,
79,
79,
79,
22,
79,
79,
79,
22,
8,
1
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[
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true,
true
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1
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[
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true
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29,
28,
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1
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7.5
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[
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2.3582017250362943,
7.5
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[
1.3615084007531446,
0.7860672416787647,
9.723333908238638
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[
4.084525202259433,
0... | [
true,
true,
true
] | HAg4ORu12 | Ag4HORu12 | A12B4CD | [
"Ag",
"H",
"O",
"Ru"
] | [
0.2222222222222222,
0.05555555555555555,
0.05555555555555555,
0.6666666666666666
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44,
44,
44,
44,
44,
44,
44,
44,
47,
47,
47,
47,
44,
44,
44,
44,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
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PO_1022968696663403504966835 | 10229686966634035049668353678924826088128887472894332820813273220464675766986070478195445778911584113702987372890473319061672495722805383669771909808414468 | 2025-04-16T17:30:38 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.451317 | null | null | null | null | CO_1050755383205960062110359 | 10507553832059600621103590738908951464000665712498662512207092883005748533475798407304716971137836342551716904393769008005039078108520290419787508200153609 | 7117751847653163677723505283196459480713601641971753961838552249007910622653751710134039863276005643133441290782658546181261342456628565101088578455110207 | [
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[
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7.499999999999999
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[
1.372721607256687,
0.7925411894720639,
9... | [
true,
true,
true
] | HIr12OPt4 | HIr12OPt4 | A12B4CD | [
"H",
"Ir",
"O",
"Pt"
] | [
0.05555555555555555,
0.6666666666666666,
0.05555555555555555,
0.2222222222222222
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77,
77,
77,
77,
77,
78,
78,
78,
78,
77,
77,
77,
77,
8,
1
] | 18 | 4 | 0 | [
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0,
0
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[
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[
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[
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[
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7.500000000000001
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[
1.2900840319219595,
0.7448303631073809,
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true,
true,
true
] | HCu12ORh4 | Cu12HORh4 | A12B4CD | [
"Cu",
"H",
"O",
"Rh"
] | [
0.6666666666666666,
0.05555555555555555,
0.05555555555555555,
0.2222222222222222
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29,
29,
29,
29,
29,
29,
29,
29,
29,
45,
45,
45,
45,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
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[
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[
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[
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7.500000000000001
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[
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0.7837903635548895,
... | [
true,
true,
true
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"H",
"O",
"Os",
"W"
] | [
0.05555555555555555,
0.05555555555555555,
0.6666666666666666,
0.2222222222222222
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76,
76,
76,
76,
76,
76,
76,
76,
76,
74,
74,
74,
74,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
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[
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[
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0.8254328478867903,
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[
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0.825... | [
true,
true,
true
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"H",
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"Sn",
"W"
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0.05555555555555555,
0.05555555555555555,
0.2222222222222222,
0.6666666666666666
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74,
74,
74,
74,
74,
50,
50,
50,
50,
74,
74,
74,
74,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
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[
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1.5978215047199906,
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[
1.44... | [
true,
true,
true
] | HOPd12Ru4 | HOPd12Ru4 | A12B4CD | [
"H",
"O",
"Pd",
"Ru"
] | [
0.05555555555555555,
0.05555555555555555,
0.6666666666666666,
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44,
46,
46,
46,
44,
46,
46,
46,
44,
46,
46,
46,
44,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
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[
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[
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[
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0.7851650472864384,
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true,
true,
true
] | HFe4ORh12 | Fe4HORh12 | A12B4CD | [
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0.2222222222222222,
0.05555555555555555,
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45,
45,
45,
45,
26,
26,
26,
26,
45,
45,
45,
45,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
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0
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[
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[
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[
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7.500000000000002
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[
1.4101447944811054,
0.8141474766900156,
9... | [
true,
true,
true
] | HOPd2Pt14 | HOPd2Pt14 | A14B2CD | [
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"Pt"
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0.05555555555555555,
0.05555555555555555,
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78,
78,
78,
78,
78,
78,
78,
46,
46,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
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0,
7.5
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[
2.7344994038458887,
1.1102230246251565e-16,
7.5
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[
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2.368145950363943,
7.500000000000001
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[
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2.368145950363943,
7.5
],
[
2.734499403845888,
1.5787639669092954,
9.732709413789074
]... | [
true,
true,
true
] | HORe12Rh4 | HORe12Rh4 | A12B4CD | [
"H",
"O",
"Re",
"Rh"
] | [
0.05555555555555555,
0.05555555555555555,
0.6666666666666666,
0.2222222222222222
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75,
75,
75,
45,
75,
75,
75,
45,
75,
75,
75,
45,
75,
75,
75,
45,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_318"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/9790/MD_3126812570449341224909790.json | null | {"id": "MD_3126812570449341224909790", "hash": "312681257044934122490979051211650629676345776214344404583696609322726210063549013530696425109703445229021660310611309411947218346061695526361769777441473"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_4781606922449082976250179 | 4781606922449082976250179150665995486168943122696132315808803545739991674473693726475581537052217614039696242143464021723523542264316888890883348578580912 | 2025-04-17T18:26:41 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.792487 | null | null | null | null | CO_3148414597710874647204150 | 3148414597710874647204150097760365487727181135990697128316681307092038268622470122223800254296061712150241945098754065285589940021466769625926035904159169 | 10312230215920478523322954100548430917867254547587637215064821761124367586237300722510739071818895803086443095031902480586000814124248631821875764917374290 | [
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[
2.715129464319901,
4.702742181329337,
0
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[
0,
0,
21.650681773179983
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] | [
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[
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0,
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[
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[
4.072694196479851,
2.3513710906646685,
7.500000000000001
],
[
1.3575647321599504,
0.7837903635548895,
... | [
true,
true,
true
] | HFe4OOs12 | Fe4HOOs12 | A12B4CD | [
"Fe",
"H",
"O",
"Os"
] | [
0.2222222222222222,
0.05555555555555555,
0.05555555555555555,
0.6666666666666666
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76,
76,
76,
76,
76,
76,
76,
26,
26,
26,
26,
76,
76,
76,
76,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
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PO_4785560588591084440838266 | 4785560588591084440838266939160837257161887355563371956888458930622178289116008725977269973041635941024185126849269702421396378426021238853944624710943822 | 2025-04-16T16:33:06 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -4.225602 | null | null | null | null | CO_7374039267965830710521620 | 7374039267965830710521620254256696472059210124843802750320005882232012211602902191091259820881827021104680466725799477809062263742698957963280363472671865 | 3256203988852949522722923658425914620095813119614411783145834071180059866147175570000566682261884656177092294435551456281549038231721822563853571233833374 | [
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[
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4.516892462819087,
0
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[
0,
0,
21.387850580699563
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[
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[
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[
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2.2584462314095437,
7.500000000000001
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[
2.6078290793091923,
1.5056308209396958,
... | [
true,
true,
true
] | HNb4Ni12O | HNb4Ni12O | A12B4CD | [
"H",
"Nb",
"Ni",
"O"
] | [
0.05555555555555555,
0.2222222222222222,
0.6666666666666666,
0.05555555555555555
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28,
28,
41,
28,
28,
28,
41,
28,
28,
28,
41,
28,
28,
28,
41,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
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PO_1068348454469054693451569 | 106834845446905469345156946198113009438228300903976802519930011221775488384884438835502499524246123890324704520148362426943292492091842402407395676738221 | 2025-04-16T15:44:44 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -3.53111 | null | null | null | null | CO_6818910360635805235189299 | 6818910360635805235189299722756453555412009718623513164814216409252696666530912660095477425468936761515518023139017960771028661499960612074186457540723001 | 11134016249413618024065695915937655216328207058860311522849285817782607660496572526296945442048785030190642223384323355896267172771851108300399500543524325 | [
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0
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[
0,
0,
21.650681773179983
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] | [
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[
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[
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[
4.072694196479851,
2.3513710906646685,
7.500000000000001
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[
1.3575647321599504,
0.7837903635548895,
... | [
true,
true,
true
] | HHf4OOs12 | HHf4OOs12 | A12B4CD | [
"H",
"Hf",
"O",
"Os"
] | [
0.05555555555555555,
0.2222222222222222,
0.05555555555555555,
0.6666666666666666
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76,
76,
76,
76,
76,
76,
76,
72,
72,
72,
72,
76,
76,
76,
76,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
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PO_4518173786464543217242131 | 4518173786464543217242131270614735720844091169760388420290022722558627361677460123481597279137070791279451318046059553173793751861063417068358431827391826 | 2025-04-16T18:45:06 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.266859 | null | null | null | null | CO_6536064025184389148610930 | 653606402518438914861093003489387100999701069483719405400285180660766041829594869935867931796662987989405493603449811891284027020157693471783789617488565 | 3775000725244221640219381270370527287922617894805389287137651706232992489389911569252349334554421151260203006138326444869480356045686510947265675787866369 | [
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[
0,
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21.320095207042414
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[
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[
3.8702520957658786,
2.234491089322143,
7.500000000000001
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[
1.2900840319219595,
0.7448303631073809,
... | [
true,
true,
true
] | HCu12Ni4O | Cu12HNi4O | A12B4CD | [
"Cu",
"H",
"Ni",
"O"
] | [
0.6666666666666666,
0.05555555555555555,
0.2222222222222222,
0.05555555555555555
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29,
29,
29,
29,
29,
29,
29,
29,
28,
28,
28,
28,
29,
29,
29,
29,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
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PO_4797282836913900842320648 | 4797282836913900842320648266003671307902572236944647417248509059242540879901963572020993525740078650186487755463022808254406303168941493770144715027943719 | 2025-04-16T18:13:31 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -3.002105 | null | null | null | null | CO_5081860402615376645587692 | 5081860402615376645587692298476557837310162574012117370439324790720894739724586004190115326644899148795787584176004433923103660843994790837667665233176509 | 7640491941624299663507910545066981628888612956428582454663216243098423509465177838280588693773762792989618970351856014450866156475576863732446485661336168 | [
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[
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0
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[
0,
0,
21.78491394802382
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[
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[
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[
2.7699295202251446,
1.599219554138278,
9.761637982674607
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[
2.220446049250313e-16,
... | [
true,
true,
true
] | HAg3ORe13 | Ag3HORe13 | A13B3CD | [
"Ag",
"H",
"O",
"Re"
] | [
0.16666666666666666,
0.05555555555555555,
0.05555555555555555,
0.7222222222222222
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75,
75,
47,
75,
75,
75,
47,
75,
75,
75,
47,
75,
75,
75,
75,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
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[
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4.884884860140094,
0
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[
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21.908270419841124
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] | [
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[
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[
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7.500000000000002
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[
1.4101447944811052,
0.8141474766900156,
9... | [
true,
true,
true
] | HCu3OPt13 | Cu3HOPt13 | A13B3CD | [
"Cu",
"H",
"O",
"Pt"
] | [
0.16666666666666666,
0.05555555555555555,
0.05555555555555555,
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78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
29,
29,
29,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
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PO_1027020131217453220308601 | 10270201312174532203086014525040476779936354367104108448140204476848503658350209846631057341972865116432563794828432357352723071323387010916093577308298522 | 2025-04-17T18:48:22 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.410535 | null | null | null | null | CO_1593862490561641198426270 | 1593862490561641198426270330973465567594068377644634508713616937548200084691406912955538905580354670036879562975449752278948128610583897842061796206802622 | 3567897782027107481674909079272172470949377169385716085852061403086226643661775993523071769813959860053941384916254745427029098221088253721432930639348001 | [
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0
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[
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21.70555721530019
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] | [
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[
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[
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[
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2.370772489286572,
7.500000000000001
],
[
2.737532269753923,
1.5805149928577147,
... | [
true,
true,
true
] | HIr12ORu4 | HIr12ORu4 | A12B4CD | [
"H",
"Ir",
"O",
"Ru"
] | [
0.05555555555555555,
0.6666666666666666,
0.05555555555555555,
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44,
77,
77,
77,
44,
77,
77,
77,
44,
77,
77,
77,
44,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
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] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/5966/MD_1170704150776864199625966.json | null | {"id": "MD_1170704150776864199625966", "hash": "11707041507768641996259664690473810343712372468759486523068388886758823001250546986731088745714852150751266851463756039739708153708457936212398456525427833"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
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0
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[
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22.004029969858482
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79,
79,
79,
46,
79,
79,
79,
46,
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End of preview. Expand in Data Studio
Cite this dataset
Wang, S., Pillai, H. S., Wang, S., Achenie, L. E. K., and Xin, H. JARVIS TinNet OH. ColabFit, 2023. https://doi.org/10.60732/401689c1
Cite this dataset
Wang, S., Pillai, H. S., Wang, S., Achenie, L. E. K., and Xin, H. JARVIS TinNet OH. ColabFit, 2023. https://doi.org/10.60732/401689c1This 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_mk2e641eop9w_0
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Dataset Name
JARVIS TinNet OH
Description
The JARVIS_TinNet dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contains configurations from the TinNet-OH dataset: a collection assembled to train a machine learning model for the purposes of assisting catalyst design by predicting chemical reactivity of transition-metal surfaces. The adsorption systems contained in this dataset consist of {111}-terminated metal surfaces. JARVIS is a set of tools and collected datasets built to meet current materials design challenges.
Dataset authors
Shih-Han Wang, Hemanth Somarajan Pillai, Siwen Wang, Luke E. K. Achenie, Hongliang Xin
Publication
https://doi.org/10.1038/s41467-021-25639-8
Original data link
https://figshare.com/ndownloader/files/40934285
License
CC-BY-4.0
Number of unique molecular configurations
748
Number of atoms
13464
Elements included
Ag, Al, Au, Bi, Cd, Co, Cr, Cu, Fe, Ga, H, Hf, In, Ir, La, Mn, Mo, Nb, Ni, O, Os, Pb, Pd, Pt, Re, Rh, Ru, Sc, Sn, Ta, Ti, Tl, V, W, Y, Zn, Zr
Properties included
adsorption 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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Size of downloaded dataset files:
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Size of the auto-converted Parquet files:
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Number of rows:
749