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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PO_1001860630612397988123248 | 10018606306123979881232485901761389656430845961776479125452413960894081571181612414684145817392659105971605037132809637996522525827266401472643462253589651 | 2025-04-16T15:42:59 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -174.33018 | [
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-0.6962889... | [] | null | null | null | null | null | null | 8.092983 | 3.626742 | null | CO_4129450595038668866711585 | 4129450595038668866711585691191199552886586772288348663689966974660665152702321770036263222817310376366865184291133711932573933354910117143009690718016687 | 2257003274219802480959242991303100578660950247714720793373057239612701800960662918775715381522857794919576490052648487877637675549265754520339212351722882 | [
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29
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[
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true
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42,
44,
82
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1
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PO_1001859900675012175243649 | 10018599006750121752436491949273378125201986332024803067382467464547361649196054981052362853110705102745849751749425604311468559528132827800245960845593588 | 2025-04-16T17:18:29 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -147.939243 | [
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[
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2.387... | [] | null | null | null | null | null | null | 4.683233 | 1.698368 | null | CO_2412041659889658576339784 | 2412041659889658576339784449091794993475600270477889266096915954611021893970196980513688521535673570460329421841747267385110545853943588001309742372342045 | 6554443899796197429729730068973355183033187715273187511569652869300246961903859869586142474228164738094183740448209568460508504197992225830444249991580914 | [
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[
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0... | [
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true,
true
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47,
47,
47,
47,
47,
47,
47,
47
] | 32 | 2 | 3 | [
1,
1,
1
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"hme21_train_15023"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1001856413276003613865943 | 10018564132760036138659434095296418495299165087440550978685173235524135592130756072591195242301156159480951630407636371045650750898159373558622995505806378 | 2025-04-16T16:46:49 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -32.114509 | [
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[
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2.51174... | [] | null | null | null | null | null | null | 3.520831 | 1.670147 | null | CO_7607138810173363385207935 | 7607138810173363385207935956030427592513809080639310589528765325924268206878694788040768346495411233735821523772605928008379495395371218482989042953522376 | 9142500490069298912924670473672911245897184687729739053216408020874065998359859785467476227116763111781859543149690130328373596317225603281922400453560488 | [
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[
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5... | [
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true
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12,
12,
12,
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12,
12,
12
] | 32 | 1 | 3 | [
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1,
1
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"hme21_train_11415"
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PO_1001831090959355268332700 | 10018310909593552683327003640701547134977880606364629726955506311101964224478898787448295503624360761095383456387215527663044958206601370256680364374901783 | 2025-04-16T18:07:46 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -110.556929 | [
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[
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0.602705... | [] | null | null | null | null | null | null | 2.743433 | 1.407587 | null | CO_6827360345538591882263455 | 6827360345538591882263455519340997053279645451947637725208677754213044294403952382842524936107743188534531208804857233440548073791600203842936325592874652 | 2094887512197328562842835412138210821879797955572720813980032796781409029049514668528012855352993143664603308529327373341969631038133674910912622751003392 | [
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[
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... | [
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true,
true
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12,
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12,
12,
12,
12,
12
] | 32 | 2 | 3 | [
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1
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PO_1001723252074093792652352 | 10017232520740937926523520916597601214209948178182625003907913599678666181059442157747760110211966837180914188378791597656119012866420557677514491143447165 | 2025-04-16T18:28:24 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -163.596826 | [
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[
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[
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true
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] | 32 | 2 | 3 | [
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PO_1001799729621652106111221 | 10017997296216521061112216554516026533602709306727627302239754672204964996051449084311849964195410416495990174647288299665002658963667990963416041995681031 | 2025-04-16T15:44:05 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -124.079552 | [
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[
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13
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[
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true
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[
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45
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[
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[
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true
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14
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true
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8
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[
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true
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77
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44
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[
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79
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[
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[
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1.00413... | [] | null | null | null | null | null | null | 6.497044 | 2.842879 | null | CO_3686371625422387782028703 | 3686371625422387782028703577090982828259147370371609680623545491143488875535741713458750633457295311959627978069405251223202761484386232693580623823070403 | 1265621766972274775065609243447089509097667604245763391721620892934713486440994922509900323263418097162043213113898029301483450648528398860743325896315541 | [
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6
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PO_4917535818573708041557553 | 4917535818573708041557553255785672472702894324218937201569243163029138739764782263264649630748391013724903329187472384630313402650064852703486568912477806 | 2025-04-16T16:08:09 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -126.476854 | [
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[
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[
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30,
30,
30,
30,
30,
30,
30,
30
] | 32 | 2 | 3 | [
1,
1,
1
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[
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[
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-0.3230902... | [] | null | null | null | null | null | null | 5.755286 | 1.912393 | null | CO_4924252416255618353581233 | 4924252416255618353581233566782838594587884868451905053026880863085812646642349313739183047511355632791513790205284769513135658153201474290754118970405562 | 10204328899275601097209941296060185546550368591715812368956187900301547362041355110007749472891174075503190146592434897038395772138748214957786385343369199 | [
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45,
45,
45,
45
] | 32 | 2 | 3 | [
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1,
1
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PO_4919794522922239662062959 | 4919794522922239662062959158333484487006592428556020441855625407616376958695672753220063422736135238947852434041384817934347498509676957494211748855270839 | 2025-04-16T21:57:13 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -123.94226 | [
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[
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-0.3358... | [] | null | null | null | null | null | null | 3.46831 | 1.290222 | null | CO_8849116542564939996240712 | 8849116542564939996240712925524520977219783548029516241646422820990590846066154819051770815293516405396265471113725354646758891761746664701970213142136468 | 5976698597206266363413572940419650158601849875234560814490266224300735859298430960087720073610341232045042901866337081744280455742099211962921893552652915 | [
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[
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... | [
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true,
true
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0.5
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29,
29,
29,
29,
29,
29,
29,
29
] | 32 | 2 | 3 | [
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1,
1
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[
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[
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[
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1.19781... | [] | null | null | null | null | null | null | 4.789191 | 1.973555 | null | CO_1078954347665920598945017 | 10789543476659205989450170377805257443735625772520721840647021933528715130153823160362458132350726926063848117489663125443738717972468357150772464899057785 | 1262234699739920759641831410621174465849481487500514309271208747479547007070372566992798535579570694638189673580599888011962424335976935510907357854593469 | [
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[
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true,
true
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0.0625,
0.0625,
0.09375,
0.0625,
0.03125,
0.03125,
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29,
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22,
24,
28,
28,
14,
9,
25,
25,
47,
16,
26,
27,
17,
6,
30
] | 32 | 20 | 3 | [
1,
1,
1
] | [
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PO_4920541849839260874271083 | 4920541849839260874271083919581943830758915528337582188318066554440832882073704622153502374399133646918486530166323763789080018362086464862548297791208872 | 2025-04-16T22:03:29 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -122.629828 | [
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[
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[
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[
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[
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-0.90... | [] | null | null | null | null | null | null | 6.147387 | 2.203086 | null | CO_1125053141217102780627271 | 112505314121710278062727160325235262780264117598293877699865469433709882903400124065518480991748098445179216811582341254573691072971494012248424282332170 | 12365100776166244011796681712912208007944189289478407975494246728222492906554136666117583920041235600965228909755661565066952704174650055462244774979950858 | [
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[
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[
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... | [
true,
true,
true
] | H4Ag2ClCo2FFeInIrMgMo3NaOP2Pb3PdPtRhRu2Si2Zn | Ag2ClCo2FFeH4InIrMgMo3NaOP2Pb3PdPtRhRu2Si2Zn | A4B3C3D2E2F2G2H2IJKLMNOPQRST | [
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"F",
"Fe",
"H",
"In",
"Ir",
"Mg",
"Mo",
"Na",
"O",
"P",
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"Pd",
"Pt",
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0.03125,
0.0625,
0.09375,
0.03125,
0.03125,
0.03125,
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78,
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46,
1,
1,
1,
1,
82,
82,
82,
77,
30,
9,
44,
44,
17,
49,
14,
14,
11
] | 32 | 20 | 3 | [
1,
1,
1
] | [
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[
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[
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0.1... | [] | null | null | null | null | null | null | 5.902507 | 2.365971 | null | CO_1280481239627354920265929 | 12804812396273549202659294397175041982567973431174091296495670805607469156920884520483515884072731330688906017511737830867032098900008848967023785102394375 | 7236465817601872715654231857161901677709198673708065588304591647771453025563971736329752965306363000064697261458442661926860615169906967049434513545242810 | [
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[
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[
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[
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[
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[
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3.36144706,
3.33952291
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[
1.16236534,
2.89813638,
... | [
true,
true,
true
] | Pt16Rh16 | PtRh | AB | [
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0.5,
0.5
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78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
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78,
78,
78,
78,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 32 | 2 | 3 | [
1,
1,
1
] | [
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PO_4926615167489527431663009 | 4926615167489527431663009646875643815531105636997646167512564642429261513380105444352979945539400795228620616254513169465361838271471009249635109097805120 | 2025-04-16T15:43:39 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -156.473015 | [
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[
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[
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2.38399028
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[
0.20938507,
1.34879858,
... | [] | null | null | null | null | null | null | 7.351598 | 2.530883 | null | CO_5202450485272706559630409 | 5202450485272706559630409880708164936910763531011614242492304786449761899119453657091264103285731719920316919959070096096353116402019191796613029387954505 | 11572210420873595279478971600215478626098236076088124576792049202419120488068767419578084699730608920559316052276988817584860725505531493001777783050612978 | [
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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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[
6.40963796,
1.61599566,
0.44705989
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[
4.18884814,
3.36362022,
... | [
true,
true,
true
] | Cl16Ti16 | ClTi | AB | [
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0.5,
0.5
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17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22
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82
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[
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[
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true
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77
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[
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[
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4.... | [
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true,
true
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24
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1
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[
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[
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[
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[
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PO_4921049873018868340486582 | 4921049873018868340486582074283050704640103247202099223578915103628681226383783884706814347736066712032575537871321598188891645732318549384541527069696995 | 2025-04-17T18:37:27 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -140.569289 | [
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[
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8
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[
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[
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29,
29,
29,
29,
29,
29,
29,
29
] | 32 | 3 | 3 | [
1,
1,
1
] | [
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PO_4925189820798729672179506 | 4925189820798729672179506326149888047850900629988536160472998445702358138938583740450226074335335493814040555697961612149460824098240292398572117698760309 | 2025-04-16T21:28:46 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -226.656675 | [
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[
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[
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[
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... | [] | null | null | null | null | null | null | 3.233907 | 1.271306 | null | CO_1280794978658672168319589 | 12807949786586721683195892139162890058061258376816761769956259828581449861044135778892003875256002442340019062437163751072762362087424301822185378014848955 | 10892648124396871573099976339966858170206260286353378222882923955987728876906496934976833000258375735607174842345200476275976390782730351319674735225841280 | [
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[
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[
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true
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22,
22,
22,
22
] | 32 | 1 | 3 | [
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1,
1
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PO_4925256720876182074183128 | 4925256720876182074183128604959234534452219374358867544933351434092538185492003458176414371043207143151647314127322845216061941267066326955845232705476987 | 2025-04-16T18:14:58 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -121.788809 | [
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[
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[
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[
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2.2548753
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[
-2.96672667,
-0.68953485... | [] | null | null | null | null | null | null | 5.077287 | 2.52172 | null | CO_7127670213164872223517243 | 7127670213164872223517243667582784263524705795154767649377155691799984095124819692512269689412823502714141921955834994980134810560014595264392037258748389 | 8303824529941867626045896514420125342031929221249485226901193001348022877322759116074527892744809727205948196228561575087607711385067028329542095154787021 | [
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[
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[
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[
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0.18006336,
7... | [
true,
true,
true
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"Li",
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"O",
"P",
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0.0625,
0.03125,
0.03125,
0.03125,
0.0625,
0.0625,
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26,
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17,
30,
30,
30,
19,
49,
49,
15,
13,
22,
82,
45,
45,
8,
29
] | 32 | 19 | 3 | [
1,
1,
1
] | [
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] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4925563370424654627738230 | 492556337042465462773823038269083395373408671743219613448439197752952465139211768101584646601156443334536193976885883628394386252218229938332161124320857 | 2025-04-16T19:05:33 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -167.75595 | [
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[
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[
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[
1.69350078,
-3.0387... | [] | null | null | null | null | null | null | 8.557942 | 2.824232 | null | CO_3388181220184001962934854 | 3388181220184001962934854918046290068461342353474118611692631046214604556894472926169124581080594071025799245383612913954314935583481628407205068288334495 | 1559403449570666189184432627287146032407364651879702642939914447214182573328384423193130321341312949369999510752224821990112113785326049034884661115572930 | [
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[
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[
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[
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1.53801718
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[
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3... | [
true,
true,
true
] | Cl8Rh8Si8Ti8 | ClRhSiTi | ABCD | [
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"Ti"
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0.25,
0.25,
0.25,
0.25
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14,
14,
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45,
45,
45,
45,
45,
45,
45,
45,
22,
22,
22,
22,
22,
22,
22,
22
] | 32 | 4 | 3 | [
1,
1,
1
] | [
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] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4925909719110937090436876 | 4925909719110937090436876043118168773580734217950504875846544257113063940944462467288521314385641490751323628636428018276426869945232617236702592950601128 | 2025-04-17T18:48:22 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -102.101517 | [
[
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0.64702626
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[
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[
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[
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[
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[
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-1.1105215... | [] | null | null | null | null | null | null | 8.515204 | 2.429426 | null | CO_5877159713907416693139583 | 5877159713907416693139583850599451135593586460961897466451269312709526697839534807412554098719825801299190366111769213137410264221422753234695426207598178 | 4569239868757955934742678875574331942737520252649614473974280232015571087627936782387299345519318051314348345440469376492217619175297656301502331111754348 | [
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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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... | [
true,
true,
true
] | Ni16Sc16 | NiSc | AB | [
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0.5,
0.5
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21,
21,
21,
21,
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21,
21,
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28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 32 | 2 | 3 | [
1,
1,
1
] | [
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] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4929786022280024063826328 | 4929786022280024063826328266349573149486182639312947709490982690486285753523645204503310902777779825092286067837956833214830327201684943654885840475289855 | 2025-04-16T18:08:49 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -119.055964 | [
[
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2.26052173
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[
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[
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[
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[
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[
0.19581093,
0.513393... | [] | null | null | null | null | null | null | 9.457235 | 3.299944 | null | CO_4792385680098904271042488 | 4792385680098904271042488761783216967555602444203065770919960230630344374689795504303298569389290816337999882229255446377768371341344157867893637929712817 | 9552463412450699037676867344255302300256105040238793323768687276713266070334976357429884455796930750982145134089637087234738434300996141129132225026896024 | [
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[
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8,
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[
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8
]
] | [
[
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[
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3.09212136
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[
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[
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[
0.99296744,
7.32176992,
4.0059656
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[
2.26684384,
5.07578824,
4... | [
true,
true,
true
] | C2AuBa2CrFFe2Ir2K2LiMgMnMoN2NaPt2Rh2SSi2VZn4 | AuBa2C2CrFFe2Ir2K2LiMgMnMoN2NaPt2Rh2SSi2VZn4 | A4B2C2D2E2F2G2H2I2J2KLMNOPQRST | [
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"F",
"Fe",
"Ir",
"K",
"Li",
"Mg",
"Mn",
"Mo",
"N",
"Na",
"Pt",
"Rh",
"S",
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"V",
"Zn"
] | [
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0.0625,
0.0625,
0.0625,
0.03125,
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0.03125,
0.0625,
0.03125,
0.0625,
0.0625,
0.03125,
0.0625,
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25,
14,
14,
77,
77,
79,
23,
9,
6,
6,
16,
24,
7,
7,
12
] | 32 | 20 | 3 | [
1,
1,
1
] | [
"hme21_train_14203"
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PO_4929965385072901109662267 | 4929965385072901109662267019399432822245305806159898626765412247146153797833554268818506472727527332578665915553675162812634132712989048728389947715496595 | 2025-04-16T16:09:21 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -153.572252 | [
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[
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[
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[
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[
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[
-1.28324829,
3.49928514... | [] | null | null | null | null | null | null | 6.319426 | 2.578038 | null | CO_5077868846623603749527509 | 5077868846623603749527509567503449961154081387010857040446502968436625390642931272851231929378501959220983450688556272545027530309343241380684497495475164 | 3148560932874409740192174284530334606789956129882526193624989500946474867505336146730392208636087030348493574613713556651443754831923806884814261249437402 | [
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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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2.8549987,
1.7227518
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[
1.28756461,
2.05802467,
3.0... | [
true,
true,
true
] | Al16Pt16 | AlPt | AB | [
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0.5,
0.5
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13,
13,
13,
13,
13,
13,
13,
13,
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13,
13,
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13,
13,
13,
13,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 32 | 2 | 3 | [
1,
1,
1
] | [
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] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4929480730357605531230261 | 4929480730357605531230261689666880137564312905470009895563100002759936223658190640299470383900566182075438653498312790367719252881354802786553217964882562 | 2025-04-16T16:28:19 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -99.4644 | [
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[
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[
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[
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[
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],
[
-0.48508218,
-0.447... | [] | null | null | null | null | null | null | 6.997037 | 2.432917 | null | CO_9032369857192571518734939 | 9032369857192571518734939659756949172012732976669296541550326497296808229385024599696648897522234284094458482851015087805299281066874304533907168206775504 | 4511218562822403490952435730336228738781132221636863962314819277025359640898905751374175901918349774078188350763442927893606211228400038941294378498099649 | [
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[
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[
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[
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[
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[
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[
3.02038238,
0.65719878,
5.26047905
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[
4.48876314,
5.83239166,
... | [
true,
true,
true
] | F16S16 | FS | AB | [
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"S"
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0.5,
0.5
] | [
9,
9,
9,
9,
9,
9,
9,
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[
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[
7.74511082,
7.73318075,
2.30096865
],
[
2.74491193,
0.01011349,
0.41931226
],
[
8.11881893,
5.15341297,
0.72841463
],
[
4.0354461,
4.28293386,
... | [
true,
true,
true
] | Al16Ru16 | AlRu | AB | [
"Al",
"Ru"
] | [
0.5,
0.5
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
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13,
13,
13,
13,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44
] | 32 | 2 | 3 | [
1,
1,
1
] | [
"hme21_train_15946"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4908447071491000381168660 | 4908447071491000381168660184834155647661595050401337649197427685930776255854951330021770306596200101586019465800358184531741927095592659149871151814915541 | 2025-04-16T17:12:24 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -150.742597 | [
[
-1.75785264,
1.85995555,
2.2980926
],
[
0.08775951,
0.39521486,
-0.0869622
],
[
2.01342512,
0.00752916,
1.88317247
],
[
-1.37196462,
0.27750731,
0.28272285
],
[
-0.50574593,
-0.33498245,
-1.79387562
],
[
-0.86497559,
-0.686968... | [] | null | null | null | null | null | null | 5.424834 | 2.726897 | null | CO_3620785779786387586479547 | 362078577978638758647954720295675574821845157649379523009710870424200504038337010021991824970535859174002354026155343524137949115201451685525481631099528 | 10461824347672214391643756675296824102474649998133169092322516815511492054164218346185765093083412319289541133672268059255458650901077697231134561395963343 | [
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] | [
[
3.46154345,
0.41311186,
5.97317354
],
[
1.51005941,
4.48559452,
3.81727852
],
[
0.6927903,
1.55588805,
4.44917396
],
[
2.53917092,
1.93896446,
1.75019451
],
[
8.63041881,
0.87777087,
2.25089823
],
[
0.21954733,
4.11836049,
... | [
true,
true,
true
] | Mo32 | Mo | A | [
"Mo"
] | [
1
] | [
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 32 | 1 | 3 | [
1,
1,
1
] | [
"hme21_train_4523"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4908368060041624613085957 | 4908368060041624613085957352361852611802089684353137639939131054028336671457795409217568305404208057370977709008824583443070977687717775693826775876870800 | 2025-04-16T19:02:01 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -74.468787 | [
[
-0.52834267,
-3.21623934,
0.43567188
],
[
-2.14277395,
0.97414178,
2.57741392
],
[
0.78348785,
0.19573435,
0.51965519
],
[
2.62844708,
0.2376629,
1.35354076
],
[
1.38673835,
0.11950188,
0.0726417
],
[
1.05021496,
2.36043289,
... | [] | null | null | null | null | null | null | 6.704648 | 2.234689 | null | CO_7308329729562099946355097 | 7308329729562099946355097679103312033693665287882988407199033956220933398096744591307684791900487556954831141462885456199751301235779417698775262319297413 | 2309476756910780551794667699969076635076930422729196336545588411633750458311554400485918830031888901528641147754892830807030049415890081337698784693637067 | [
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] | [
[
7.80444738,
1.78212663,
7.74909124
],
[
8.65252388,
2.21670566,
2.30612659
],
[
1.29295584,
8.43204498,
3.01474202
],
[
1.19916078,
1.72007378,
0.3174967
],
[
8.22296552,
0.72914107,
5.15424281
],
[
7.02014342,
3.62179004,
... | [
true,
true,
true
] | F4In28 | FIn7 | A7B | [
"F",
"In"
] | [
0.125,
0.875
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
9,
9,
9,
9
] | 32 | 2 | 3 | [
1,
1,
1
] | [
"hme21_train_10691"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4909127820344838081931623 | 4909127820344838081931623247268204348333660236364755543086284590450358723887385169326335519473261236090220901061098629458243544871143766075495339525056262 | 2025-04-16T20:32:45 | DS_jhfis7syauhm_0 | 1 | VASP 5.4.4 | DFT-PBE | -158.48809 | [
[
-0.5565504,
-0.38687862,
0.23789283
],
[
1.71437079,
-0.07475087,
-0.25837746
],
[
-0.2169535,
2.29990246,
2.52254358
],
[
0.63168407,
-0.02566999,
0.40872087
],
[
1.13446752,
0.12758002,
-0.30455098
],
[
-0.18124349,
1.306633... | [] | null | null | null | null | null | null | 7.239066 | 2.217778 | null | CO_1307682852581816377562009 | 13076828525818163775620091948825759051826114676103931665056406005126442786416596741555113183593487524697875509910811447166019008300247963995621763145592558 | 13258643790327968795546117612981504448203822805436125786176207883039273057014895217552806232624393441182202547976618074227755212893961176807829684048502564 | [
[
6.52,
0,
0
],
[
0,
6.52,
0
],
[
0,
0,
13.04
]
] | [
[
5.12840986,
0.78641339,
3.56495005
],
[
4.97001918,
0.94171574,
6.39022396
],
[
0.8698171,
0.20042721,
4.47256052
],
[
3.03365109,
5.72191164,
1.57613528
],
[
2.07303602,
2.48175663,
5.97470919
],
[
2.62604306,
1.93468195,
... | [
true,
true,
true
] | Fe10O20 | FeO2 | A2B | [
"Fe",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 2 | 3 | [
1,
1,
1
] | [
"hme21_train_15689"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
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