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_1001937923096048153906969 | 10019379230960481539069696074277581850998584687914917175204205945615207523737628769598610039897753066100407750139027643663458221460638644494144512752861689 | 2025-04-17T18:06:06 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -1,297.459229 | [
[
-0.0010160000529140234,
0.26385200023651123,
0.15381699800491333
],
[
0.12255000323057175,
0.4641459882259369,
-0.08783099800348282
],
[
0.07015100121498108,
0.03443000093102455,
-0.011940999887883663
],
[
0.4284200072288513,
0.5841190218925476,
0.189520... | [
[
-33.23430633544922,
9.090136528015137,
-4.987763404846191
],
[
9.090136528015137,
-43.561676025390625,
21.717689514160156
],
[
-4.987763404846191,
21.717689514160156,
-35.21449279785156
]
] | true | null | null | null | null | null | 4.635757 | 1.207133 | null | CO_4717908550659237868742946 | 4717908550659237868742946076428349778389840900517422816743383159042074500138369659706736838239501331355778936237924859291256303557314074510041122903169402 | 7964205007811803813052553092213103844881506878558450421977418905243259132643163102011116945755002178508770596096327054520515922307549324379043253185354842 | [
[
18.314321517944336,
0,
0
],
[
0,
18.314321517944336,
0
],
[
0,
0,
26.04859733581543
]
] | [
[
16.259380340576172,
18.1182804107666,
0.6205499768257141
],
[
10.825180053710938,
15.629380226135254,
18.644699096679688
],
[
15.752180099487305,
15.919280052185059,
9.334250450134277
],
[
3.5002899169921875,
10.3016996383667,
19.983999252319336
],
[... | [
true,
true,
true
] | Li160P32S192Si16 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 400 | 4 | 0 | [
0,
0,
0
] | [
"data.007_set.000_58"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1002263285147899015636074 | 10022632851478990156360748459603631013229006092155970924648393348336821698737237461647009841334227092408503518608161961228234782985768238422814479713399993 | 2025-04-16T21:28:46 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -160.504669 | [
[
-0.16501300036907196,
0.05045299977064133,
-0.08776500076055527
],
[
0.16869300603866577,
0.41356799006462097,
0.6546480059623718
],
[
-0.12100999802350998,
-0.44707998633384705,
-0.04566999897360802
],
[
-0.03496300056576729,
-0.41535499691963196,
-0.10... | [
[
-7.049686908721924,
4.332805633544922,
0.5501013994216919
],
[
4.332805633544922,
-6.341476917266846,
6.168266773223877
],
[
0.5501013994216919,
6.168266773223877,
-7.653583526611328
]
] | true | null | null | null | null | null | 4.885628 | 1.237226 | null | CO_2056239110883980452847604 | 2056239110883980452847604539663742140261470686477307122422406479868525739160735303516528591702539761728138892905462706219627393104267838109864502176950450 | 12016985819984102124578772498140118441427324848159184083071090051696917138834884397929317779994215445790916565349754806146100443648231596512433219121585821 | [
[
9.175756454467773,
0,
0
],
[
0,
9.175756454467773,
0
],
[
0,
0,
13.050747871398926
]
] | [
[
1.2442899942398071,
5.24222993850708,
10.128029823303223
],
[
6.221039772033691,
1.9294400215148926,
0.8033199906349182
],
[
1.928320050239563,
2.554769992828369,
1.9478100538253784
],
[
6.148950099945068,
7.216460227966309,
3.271620035171509
],
[
... | [
true,
true,
true
] | Li20P4S24Si2 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.003_set.000_120"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1002117354904202764656247 | 10021173549042027646562476466991376428376689620352580318887252826277359821183555576318538194721836599805243717866143440872617537530879276678151198816090041 | 2025-04-16T17:29:12 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -164.692154 | [
[
-0.05710500106215477,
-0.12844499945640564,
-0.2788900136947632
],
[
-0.1367579996585846,
1.134621024131775,
0.680180013179779
],
[
-0.20419999957084656,
0.1421390026807785,
-0.46729499101638794
],
[
0.03922500088810921,
-0.022103000432252884,
0.03179699... | [
[
1.3230640888214111,
3.46134090423584,
-1.4945454597473145
],
[
3.46134090423584,
-8.326427459716797,
-2.0213468074798584
],
[
-1.4945454597473145,
-2.0213468074798584,
-0.9758270382881165
]
] | true | null | null | null | null | null | 3.587767 | 1.159089 | null | CO_1317682944339282569976117 | 13176829443392825699761172710505506118989828786543155974662215515678051529364376559803083641616107081391573651475044528199701633827856878165869218402968323 | 5784020678496256400754339846792079997393866860184193966408275861521056208402579797271861957995740774318594700123740438646442952466920540943563297133329795 | [
[
9.12338638305664,
0,
0
],
[
0,
9.12338638305664,
0
],
[
0,
0,
12.976261138916016
]
] | [
[
5.382209777832031,
4.244810104370117,
0.6376299858093262
],
[
4.694419860839844,
7.931690216064453,
10.400979995727539
],
[
8.994199752807617,
3.5684099197387695,
3.1886401176452637
],
[
1.1240099668502808,
6.828350067138672,
8.214839935302734
],
[
... | [
true,
true,
true
] | Li20P4S24Si2 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.003_set.000_216"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1002106036108367566506918 | 10021060361083675665069187841831708062617807681978960959872427788058112537489394081941753882238753701933752241690614675216447879222682039966114117089376108 | 2025-04-16T16:06:23 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -1,291.729614 | [
[
0.1305830031633377,
0.4418399930000305,
-0.08905799686908722
],
[
-0.2339009940624237,
0.15388299524784088,
0.34326401352882385
],
[
0.29374799132347107,
-0.06988599896430969,
0.13060900568962097
],
[
0.23229500651359558,
0.12942300736904144,
-0.09187100... | [
[
-94.63092041015625,
-14.27878189086914,
4.092438697814941
],
[
-14.27878189086914,
-54.86773681640625,
-2.740525484085083
],
[
4.092438697814941,
-2.740525484085083,
-72.8711929321289
]
] | true | null | null | null | null | null | 4.787045 | 1.227637 | null | CO_6150843552697690026515102 | 6150843552697690026515102930577625208189820728513007346675739044805622223565588816205055469120333195000522039877532777553320565061440699498479043456470770 | 1470305944228766222088774541233704595803089724895126230115661761406979885806499770060190528501395429401014188755455903487925070295197964436665136368141780 | [
[
18.470863342285156,
0,
0
],
[
0,
18.470863342285156,
0
],
[
0,
0,
26.271211624145508
]
] | [
[
13.999549865722656,
2.0829899311065674,
10.741290092468262
],
[
14.968449592590332,
12.687549591064453,
19.52172088623047
],
[
1.7350800037384033,
12.209650039672852,
0.540369987487793
],
[
3.2807400226593018,
11.529250144958496,
23.351219177246094
],
... | [
true,
true,
true
] | Li160P32S192Si16 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 400 | 4 | 0 | [
0,
0,
0
] | [
"data.006_set.000_12"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4904091302587092297143219 | 4904091302587092297143219345609847072903722206228193246710223781141152118625628884889757253484922838265564234595796562941449298738866384770665477423493165 | 2025-04-16T21:27:46 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -1,300.629517 | [
[
0.11833400279283524,
-0.07061199843883514,
-0.3946549892425537
],
[
-0.33764898777008057,
0.5506489872932434,
-0.3304699957370758
],
[
0.2150930017232895,
0.3257850110530853,
-0.08137299865484238
],
[
-0.15640300512313843,
-0.16468499600887299,
-0.827340... | [
[
-3.5923783779144287,
5.222130298614502,
2.4076240062713623
],
[
5.222130298614502,
-44.74903869628906,
10.182852745056152
],
[
2.4076240062713623,
10.182852745056152,
-30.21393585205078
]
] | true | null | null | null | null | null | 6.314601 | 1.223477 | null | CO_1131199113349965466870876 | 11311991133499654668708761988920276368696464317563004779289060178467449405979752881265009897127823004033064878039944864564593432952305916208422513489961019 | 10003345086072336108412529119843769910531819666925747096550953954785707829709808065335723333256495121671500899179024853524257927806581600957412240346118716 | [
[
18.13405990600586,
0,
0
],
[
0,
18.13405990600586,
0
],
[
0,
0,
25.79220962524414
]
] | [
[
6.635310173034668,
16.197650909423828,
3.314069986343384
],
[
1.8351900577545166,
2.8861000537872314,
12.649100303649902
],
[
2.3770101070404053,
11.245650291442871,
4.566050052642822
],
[
0.13696999847888947,
14.654150009155273,
16.094200134277344
],
... | [
true,
true,
true
] | Li160P32S192Si16 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 400 | 4 | 0 | [
0,
0,
0
] | [
"data.006_set.000_28"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1001033468014417281938665 | 10010334680144172819386650482940337802054309837703061279636155825134426999571375434889554642290255172856374124239804653253186277436577525610948890671229077 | 2025-04-16T15:42:56 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -169.961884 | [
[
-0.007054999936372042,
0.12485100328922272,
-0.1923529952764511
],
[
-0.3552680015563965,
-0.01385900005698204,
0.046790000051259995
],
[
0.037344999611377716,
0.40603500604629517,
0.2594839930534363
],
[
0.08409000188112259,
-0.08154299855232239,
-0.621... | [
[
2.4423487186431885,
-0.6530486345291138,
2.383054733276367
],
[
-0.6530486345291138,
1.2340670824050903,
0.3697991371154785
],
[
2.383054733276367,
0.3697991371154785,
-2.7811193466186523
]
] | true | null | null | null | null | null | 2.344989 | 0.66735 | null | CO_4321163981761484989771056 | 4321163981761484989771056744912763417631161826508711493837676566823105064922001494660883258041425099981379422138134577945866884524354860829742764860975242 | 5979513064781446785632891265192955812460955853262455295942733475069435513494184439445554959728600885027346509347925571867646409586008911229457463479005704 | [
[
8.729096412658691,
0,
0
],
[
0,
8.729096412658691,
0
],
[
0,
0,
12.41544246673584
]
] | [
[
1.4557000398635864,
2.4751598834991455,
3.4050800800323486
],
[
6.45628023147583,
1.7824100255966187,
9.524660110473633
],
[
7.141880035400391,
5.934609889984131,
3.3239901065826416
],
[
2.4193100929260254,
6.518479824066162,
10.185480117797852
],
[
... | [
true,
true,
true
] | Li20P4S24Si2 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.000_set.000_177"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1001140856887190651481970 | 10011408568871906514819706298092248811067593487209732451208670548229545760794163376825490971991463492614858452002532459470608730662000502799955343834633428 | 2025-04-16T17:30:38 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -161.378296 | [
[
0.34706100821495056,
0.11281099915504456,
-0.4626069962978363
],
[
-0.04241099953651428,
0.20612500607967377,
-0.07967600226402283
],
[
0.12055499851703644,
0.19344699382781982,
-0.28626999258995056
],
[
0.3021639883518219,
-0.007011000066995621,
-0.2625... | [
[
-11.53429889678955,
0.7526527047157288,
-3.717477321624756
],
[
0.7526527047157288,
-9.266585350036621,
1.8643101453781128
],
[
-3.717477321624756,
1.8643101453781128,
-7.2607808113098145
]
] | true | null | null | null | null | null | 3.179476 | 1.232125 | null | CO_4149055577668698263289424 | 4149055577668698263289424280474485615874253821738384623898692641993594415757601789488556652001403784526446385355915943880153722451462166114440666468519938 | 9724058993626429706943232428808640133784256101531836462563067388448602367950127753687360737351132910601045161792350342114949929999951020392039770373528036 | [
[
9.211382865905762,
0,
0
],
[
0,
9.211382865905762,
0
],
[
0,
0,
13.101400375366211
]
] | [
[
0.8807200193405151,
2.2721500396728516,
3.2938098907470703
],
[
8.604479789733887,
2.6882100105285645,
8.969120025634766
],
[
9.138669967651367,
5.2622599601745605,
3.249690055847168
],
[
2.444499969482422,
7.164370059967041,
10.772660255432129
],
[
... | [
true,
true,
true
] | Li20P4S24Si2 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.001_set.000_287"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1001358066208175396628305 | 10013580662081753966283052422757363016430074216134149582574043345463706756719087839843183193691161584938291752271362447221452092122226773067763173925717409 | 2025-04-16T21:21:56 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -170.578574 | [
[
-0.032592,
0.019671,
0.073064
],
[
-0.248162,
-0.039471,
-0.254906
],
[
-0.088169,
-0.156724,
-0.19164
],
[
0.479496,
0.031106,
-0.098784
],
[
-0.070364,
-0.046953,
-0.039077
],
[
-0.326752,
-0.150663,
0.143046
],
[
... | [] | null | null | null | null | null | null | 3.623608 | 0.807779 | null | CO_1017965455713382314414111 | 10179654557133823144141114326594790099871692811658948236127044092036538203070015766656974184015149612345173050627764813435512960177994840989729322698178890 | 10169707519965420198320042732283715749811043191200593959794981096783300812044473680047795235980478574247885106121993985390075566904361571784013732159932217 | [
[
8.69608,
0,
0
],
[
0,
8.69608,
0
],
[
0,
0,
12.3685
]
] | [
[
1.98547,
2.34758,
3.57839
],
[
6.36052,
2.07721,
9.87966
],
[
6.60302,
6.38245,
3.64763
],
[
2.29277,
6.65928,
9.79751
],
[
6.71088,
2.42543,
3.61116
],
[
2.43448,
2.0845,
9.82082
],
[
1.98366,
6.35116,
3.6... | [
true,
true,
true
] | Li20P4S24Si2 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.init_set.000_204"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1002915672113879754224561 | 10029156721138797542245615686207411936716053243533650447776153130642815853045562517513895205664021068036049261225001051097436700206910067499600578726383490 | 2025-04-16T21:21:56 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -168.465683 | [
[
-0.19013500213623047,
-0.526324987411499,
0.17089200019836426
],
[
0.3296799957752228,
0.32878199219703674,
-0.6086099743843079
],
[
0.190653994679451,
0.09866899996995926,
-0.38384801149368286
],
[
-0.13113999366760254,
0.05772799998521805,
0.0612579993... | [
[
2.787480115890503,
1.0428812503814697,
-1.226662039756775
],
[
1.0428812503814697,
3.3961637020111084,
1.378578543663025
],
[
-1.226662039756775,
1.378578543663025,
4.131587982177734
]
] | true | null | null | null | null | null | 3.221326 | 0.965951 | null | CO_1241108146124826847550864 | 1241108146124826847550864243158619245056320136797299589182495227731802021627681621793174991641870164603406579594989525393842490276947956921075034045804060 | 4450649110269398296506212966097744556427446474256950488540181631000115412184091415762881302675342990466751418175585399111832810919938895337006812383067116 | [
[
8.785629272460938,
0,
0
],
[
0,
8.785629272460938,
0
],
[
0,
0,
12.495866775512695
]
] | [
[
2.1874001026153564,
2.461699962615967,
3.1439900398254395
],
[
6.034850120544434,
1.9273899793624878,
10.483380317687988
],
[
6.762460231781006,
6.281129837036133,
4.0493597984313965
],
[
2.1681299209594727,
6.843669891357422,
9.95322036743164
],
[
... | [
true,
true,
true
] | Li20P4S24Si2 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.000_set.000_42"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4915033164466923518311417 | 4915033164466923518311417627565974721828862616480767552379045413550066998195154970009159331336057669494497002002455311632054144445799207847438250416462826 | 2025-04-16T17:42:29 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -171.372533 | [
[
0.02399,
0.143786,
0.011118
],
[
0.075479,
0.047434,
0.023887
],
[
0.134376,
-0.188288,
0.012563
],
[
-0.148148,
0.037818,
0.020548
],
[
0.076006,
-0.190102,
0.061985
],
[
0.028517,
-0.042743,
-0.066466
],
[
-0.099... | [] | null | null | null | null | null | null | 2.404797 | 0.460615 | null | CO_1325820119525619917379017 | 13258201195256199173790176778453524802138958557760684132160410259960719476394712146135202041481996386788046296020262101818639233235010321528628022303173419 | 7482771984850373396932524983262925244272509053124741237789784868271765556950282038585932454410714719742340119630045242843822614701781940939389533435855374 | [
[
8.696079,
0,
0
],
[
0,
8.696079,
0
],
[
0,
0,
12.368481
]
] | [
[
2.06798,
2.33484,
3.61623
],
[
6.31415,
1.99018,
9.80866
],
[
6.61039,
6.3312,
3.64747
],
[
2.40621,
6.64523,
9.78769
],
[
6.68822,
2.40956,
3.64107
],
[
2.39022,
2.04647,
9.86397
],
[
2.00842,
6.29543,
3.6... | [
true,
true,
true
] | Li20P4S24Si2 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.init_set.000_424"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4914801120052653969771742 | 491480112005265396977174286641274723745621288826408909459397127365250946937670161086174724654441578704780998968123901917990118177340779751735820022762870 | 2025-04-16T16:25:26 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -1,297.571533 | [
[
0.3108139932155609,
0.34012898802757263,
-0.35323798656463623
],
[
0.16315500438213348,
-0.582211971282959,
-0.5550519824028015
],
[
-1.320902943611145,
-0.7298150062561035,
-0.906466007232666
],
[
-0.5723940134048462,
-0.7138469815254211,
0.496039986610... | [
[
-51.117454528808594,
9.443251609802246,
6.7405619621276855
],
[
9.443251609802246,
-84.59283447265625,
0.05670446902513504
],
[
6.7405619621276855,
0.05670446902513504,
-65.27758026123047
]
] | true | null | null | null | null | null | 4.82303 | 1.15145 | null | CO_1601286332343929417790690 | 1601286332343929417790690464186976538941640424221750283737432602128546327319297748533643719650306027681666621119268307758313212908476729797217826505200298 | 1481262932317233094864307281757171133325382424370863814926721156813897275093786871763842754617981887821367943797784242689380584959389116047215662091945198 | [
[
18.46852684020996,
0,
0
],
[
0,
18.46852684020996,
0
],
[
0,
0,
26.26788902282715
]
] | [
[
2.4733400344848633,
6.4482197761535645,
25.484460830688477
],
[
3.0204999446868896,
1.425089955329895,
23.384859085083008
],
[
6.703010082244873,
11.880579948425293,
4.491350173950195
],
[
6.316410064697266,
6.721549987792969,
22.278860092163086
],
[... | [
true,
true,
true
] | Li160P32S192Si16 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 400 | 4 | 0 | [
0,
0,
0
] | [
"data.006_set.000_139"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4917026205345948238760930 | 4917026205345948238760930585499191157347361368934926247415066284220920768532462638976541209737518275490726003088424510248063959723428345116751638671122277 | 2025-04-16T21:13:40 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -170.801555 | [
[
-0.038101,
0.196027,
-0.185041
],
[
-0.526058,
0.043547,
0.012513
],
[
-0.018726,
0.034168,
0.066921
],
[
-0.116705,
0.017836,
0.088927
],
[
-0.066367,
0.064383,
0.056162
],
[
-0.369573,
0.086678,
0.081615
],
[
-0.... | [] | null | null | null | null | null | null | 3.245134 | 0.694842 | null | CO_1723936546904799819690363 | 172393654690479981969036321127774454705375479979617733254870968071970597702033539195110584267151002951040892692503332794206013459774758936942026219757799 | 2020397441911394458945262855837583037271056308051365723189890527901573270680938129427955151158033125079248273568900327335190799085681221659084947768688150 | [
[
8.69608,
0,
0
],
[
0,
8.69608,
0
],
[
0,
0,
12.3685
]
] | [
[
2.02118,
2.35099,
3.71102
],
[
6.39852,
2.0191,
9.84834
],
[
6.63161,
6.30263,
3.56349
],
[
2.449,
6.65019,
9.81197
],
[
6.68862,
2.34304,
3.56581
],
[
2.41534,
1.97293,
9.80679
],
[
2.04327,
6.38885,
3.684... | [
true,
true,
true
] | Li20P4S24Si2 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.init_set.000_72"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4938028413174859535373529 | 4938028413174859535373529796270093706739056384377352027607978399819981511965909821440095908205820661489899149585671846194618897863804150104799091774874961 | 2025-04-16T21:13:40 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -165.341583 | [
[
-0.43970099091529846,
0.25879499316215515,
0.2421559989452362
],
[
-0.011366000398993492,
-0.3194369971752167,
-0.1698250025510788
],
[
-0.5724869966506958,
-0.021115999668836594,
-0.1915770024061203
],
[
-0.43121999502182007,
-0.20911100506782532,
0.628... | [
[
-0.18539196252822876,
-2.5625827312469482,
4.218021869659424
],
[
-2.5625827312469482,
-7.295925617218018,
1.0333033800125122
],
[
4.218021869659424,
1.0333033800125122,
-6.332302093505859
]
] | true | null | null | null | null | null | 4.744169 | 1.230706 | null | CO_1014234469685971354322982 | 10142344696859713543229828944797640922349640721576832154231823224714223788715251640399630886346058557277758368840014781564999451358804145986330716038593817 | 7166039419269851712802772145582543439665907736873684441384071359403250826163740809399518977060727885919127183617472412735990000980323237227143437717212307 | [
[
9.030584335327148,
0,
0
],
[
0,
9.030584335327148,
0
],
[
0,
0,
12.844267845153809
]
] | [
[
2.587869882583618,
2.1636500358581543,
1.3592100143432617
],
[
6.9488701820373535,
2.9060099124908447,
9.629509925842285
],
[
7.280340194702148,
6.407400131225586,
4.144589900970459
],
[
1.8191499710083008,
5.777470111846924,
9.222800254821777
],
[
... | [
true,
true,
true
] | Li20P4S24Si2 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.001_set.000_198"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4933983580891482309115691 | 4933983580891482309115691419843382887078036415262800479129443172016794582995507946973672675908655197369125551301819518721427838111996088628211699866582531 | 2025-04-16T16:08:05 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -162.281677 | [
[
0.661666989326477,
-0.036733001470565796,
-0.09636300057172775
],
[
-1.186506986618042,
0.12885400652885437,
-0.3523859977722168
],
[
0.003700000001117587,
0.09316200017929077,
-0.3230319917201996
],
[
0.39143800735473633,
-0.5987200140953064,
-0.4326150... | [
[
-1.281654715538025,
-3.456106662750244,
-10.173402786254883
],
[
-3.456106662750244,
-7.321534156799316,
-0.6188536286354065
],
[
-10.173402786254883,
-0.6188536286354065,
2.1062917709350586
]
] | true | null | null | null | null | null | 7.931941 | 1.545868 | null | CO_1118855812229147481335079 | 11188558122291474813350792740705464514542254797210701698136368949982887974041961452347111818058606981414790037186574282764905195210076818073948067126951668 | 2445199531296900121936597152641261659442961477559293804359166587445269669646506786091186137178296237351369845301508899896233418954743517362624561793450045 | [
[
9.096961975097656,
0,
0
],
[
0,
9.096961975097656,
0
],
[
0,
0,
12.938677787780762
]
] | [
[
2.134730100631714,
2.378119945526123,
6.823329925537109
],
[
6.678880214691162,
2.12568998336792,
9.831089973449707
],
[
6.5794901847839355,
6.62775993347168,
4.937650203704834
],
[
2.4313299655914307,
7.241360187530518,
9.925609588623047
],
[
0.... | [
true,
true,
true
] | Li20P4S24Si2 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.003_set.000_194"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4931697011263598953897547 | 4931697011263598953897547795774410255904011490706586910367406053324712790072221111263241418228213254955386336950570252839953576946821461444915601525686266 | 2025-04-16T18:44:42 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -164.093796 | [
[
-0.16891999542713165,
0.19012999534606934,
-0.2813369929790497
],
[
-0.4149309992790222,
-0.11522000283002853,
-0.23877400159835815
],
[
0.5029090046882629,
0.05578399822115898,
-0.32301801443099976
],
[
0.06879299879074097,
0.30220499634742737,
-0.39349... | [
[
-1.901369333267212,
-1.0201481580734253,
-8.83268928527832
],
[
-1.0201481580734253,
-5.594910144805908,
-6.382096290588379
],
[
-8.83268928527832,
-6.382096290588379,
-6.468616485595703
]
] | true | null | null | null | null | null | 3.812966 | 1.286649 | null | CO_1340801395602023994954865 | 1340801395602023994954865083552574645468982146100571802404385774295284338529036896757523201315630584562709870941531728566547543924351711851924633407720904 | 7408438175483428065055330092216257172271993748032360637523458565013635575866243404793361861414542825537805452328792128255583551225093755568187221217557848 | [
[
8.949454307556152,
0,
0
],
[
0,
8.949454307556152,
0
],
[
0,
0,
12.728876113891602
]
] | [
[
5.240880012512207,
1.0555399656295776,
3.521749973297119
],
[
6.9419097900390625,
2.48580002784729,
0.5765299797058105
],
[
5.848120212554932,
6.743259906768799,
12.13578987121582
],
[
1.540619969367981,
6.657390117645264,
7.929019927978516
],
[
... | [
true,
true,
true
] | Li20P4S24Si2 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.002_set.000_38"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1003766174691756768029503 | 10037661746917567680295039432939589112983572626493141329595479297558915882910585192199548488150470714555564854526886556394875801665288256113864207090611102 | 2025-04-16T16:08:59 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -160.461456 | [
[
-0.5265330076217651,
0.22230499982833862,
0.3018510043621063
],
[
0.20892800390720367,
0.019693000242114067,
0.19953200221061707
],
[
-0.14724700152873993,
-0.13381299376487732,
0.2610830068588257
],
[
0.32642701268196106,
0.21446700394153595,
0.24365000... | [
[
-18.88880729675293,
0.010031154379248619,
-1.7169660329818726
],
[
0.010031154379248619,
-4.665158271789551,
-3.262666940689087
],
[
-1.7169660329818726,
-3.262666940689087,
-7.076104164123535
]
] | true | null | null | null | null | null | 7.711103 | 1.228994 | null | CO_1279174757611624021228018 | 12791747576116240212280189400979727258679298843364094256442399911958518868948442079131074236316121439791581399441041325640173402001559045288635154241807211 | 4493200197341257887184982331601985782718183864857719237972510218487890347226128829572835824621070427284326985697842016189736390690364110000011309795901989 | [
[
9.656244277954102,
0,
0
],
[
0,
9.656244277954102,
0
],
[
0,
0,
13.734128952026367
]
] | [
[
4.570260047912598,
2.9776198863983154,
12.003820419311523
],
[
7.141170024871826,
7.543560028076172,
9.649080276489258
],
[
3.2036099433898926,
8.93358039855957,
10.893719673156738
],
[
1.398229956626892,
2.739919900894165,
9.616419792175293
],
[
... | [
true,
true,
true
] | Li20P4S24Si2 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.003_set.000_217"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1004415651374548531815457 | 10044156513745485318154570709026746114808898969549802827780906451964400579381918130921654450218936300668409469071149667592546419471950526601034771038148064 | 2025-04-17T18:06:06 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -163.760284 | [
[
0.1243629977107048,
-0.06504300236701965,
-0.022641999647021294
],
[
0.48458701372146606,
0.11854399740695953,
-0.12765799462795258
],
[
-0.26865699887275696,
-0.11900400370359421,
-0.05293399840593338
],
[
0.030440999194979668,
0.5172849893569946,
0.061... | [
[
-32.685176849365234,
-2.8640127182006836,
-3.314408302307129
],
[
-2.8640127182006836,
-17.689428329467773,
-4.1125006675720215
],
[
-3.314408302307129,
-4.1125006675720215,
-16.518442153930664
]
] | true | null | null | null | null | null | 2.958507 | 0.980019 | null | CO_7902062535504010619464465 | 7902062535504010619464465153476826609181156422196473707459871375652792043487628186195464147857095666765367131630927293501927614474301563508090551602372122 | 7363401928099625650894567830325361600387099655807528052294072759911427084294457864481851533508103887555547527458148876183037030334299947639008861259873891 | [
[
9.158398628234863,
0,
0
],
[
0,
9.158398628234863,
0
],
[
0,
0,
13.026041030883789
]
] | [
[
6.363609790802002,
7.230309963226318,
3.081439971923828
],
[
4.565390110015869,
8.970660209655762,
9.957900047302246
],
[
7.119490146636963,
6.439300060272217,
10.01416015625
],
[
2.163249969482422,
6.684510231018066,
12.209179878234863
],
[
6.97... | [
true,
true,
true
] | Li20P4S24Si2 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.003_set.000_265"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1005688985247989765097163 | 10056889852479897650971631566894792587788095046774508818238602241433438154420550025530247425699187200479176733911029621596276273360301892993163409078740524 | 2025-04-16T16:30:10 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -1,285.415405 | [
[
0.35115599632263184,
0.08319000154733658,
-0.35190901160240173
],
[
0.1948390007019043,
0.20262399315834045,
0.2593669891357422
],
[
-0.5824260115623474,
0.31022199988365173,
-0.26521798968315125
],
[
0.11902400106191635,
0.22564400732517242,
0.197421997... | [
[
-17.700193405151367,
6.860641956329346,
-14.381567001342773
],
[
6.860641956329346,
-76.88885498046875,
-5.355410575866699
],
[
-14.381567001342773,
-5.355410575866699,
-37.84266662597656
]
] | true | null | null | null | null | null | 5.84781 | 1.207721 | null | CO_2960820461529388133220208 | 2960820461529388133220208274805443957560851427441983494247921120562622089973607501737413984786627152556679242241191336449164558668812551853593292408798477 | 12128045858514338282322323790386035056745134776905977277302202329330219313647431786952662400132223695027727946130234953317681335217808670277733240840118701 | [
[
18.710004806518555,
0,
0
],
[
0,
18.710004806518555,
0
],
[
0,
0,
26.61138153076172
]
] | [
[
2.6321399211883545,
4.822629928588867,
4.467299938201904
],
[
4.946829795837402,
14.381620407104492,
20.118289947509766
],
[
3.4167098999023438,
10.402810096740723,
5.35653018951416
],
[
7.022950172424316,
6.693640232086182,
16.898189544677734
],
[
... | [
true,
true,
true
] | Li160P32S192Si16 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 400 | 4 | 0 | [
0,
0,
0
] | [
"data.006_set.000_65"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1005118096149139616600795 | 10051180961491396166007955447368092191177340250048549614677510902721468123545866104391713726176582629433025470632528715960356896655572690024771143682783930 | 2025-04-16T20:52:01 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -171.098267 | [
[
-0.00355300004594028,
0.06204900145530701,
0.1973160058259964
],
[
-0.3352780044078827,
0.19920200109481812,
0.14286400377750397
],
[
-0.002739999908953905,
0.16382800042629242,
-0.10967200249433517
],
[
0.045843999832868576,
0.03356799855828285,
0.20246... | [
[
-2.8647305965423584,
-1.6146198511123657,
-0.14219892024993896
],
[
-1.6146198511123657,
-3.3569211959838867,
2.1516518592834473
],
[
-0.14219892024993896,
2.1516518592834473,
-2.604741334915161
]
] | true | null | null | null | null | null | 1.330447 | 0.374165 | null | CO_7008466727574240743780707 | 7008466727574240743780707560290380605533195448342631031627111799997329023509599495567104832625304955026635405363844317977298428591963632171032779697990296 | 2397467788532556817455795915044847215634407766938622904057702882416778966932351195298828708697400466194262548079449201914137551987012880958433777653445721 | [
[
8.787468910217285,
0,
0
],
[
0,
8.787468910217285,
0
],
[
0,
0,
12.498465538024902
]
] | [
[
2.353760004043579,
2.2596800327301025,
3.198230028152466
],
[
6.433879852294922,
1.626170039176941,
8.970020294189453
],
[
6.585730075836182,
6.377019882202148,
4.263010025024414
],
[
2.393009901046753,
6.926040172576904,
9.55543041229248
],
[
5.... | [
true,
true,
true
] | Li20P4S24Si2 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.000_set.000_4"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1005433370173752064860792 | 10054333701737520648607929790670712678305780121164860006364368194278963384841318188340674684065396067664765697884802177291901894844120786648316877406475588 | 2025-04-16T20:20:36 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -1,300.796753 | [
[
-1.0833359956741333,
-0.026215000078082085,
1.7255300283432007
],
[
-0.1945209950208664,
-0.6313070058822632,
0.19327999651432037
],
[
-0.2911809980869293,
0.006994999945163727,
0.35995399951934814
],
[
0.062063999474048615,
-0.055521998554468155,
0.3801... | [
[
-43.88323974609375,
-1.3047740459442139,
7.5546698570251465
],
[
-1.3047740459442139,
-54.39563751220703,
-18.547870635986328
],
[
7.5546698570251465,
-18.547870635986328,
-63.44827651977539
]
] | true | null | null | null | null | null | 4.972529 | 1.272302 | null | CO_1774110328308580762723159 | 177411032830858076272315933456837649533995111833064747481913893103194996703575952398102836917380203599970029138485763708282779032012516103410098823007238 | 11906260212097474491657727033990546286169099704477797463256901723611633483594500615081281094931974482163188550271737676124704265589215876447850481153600775 | [
[
18.24205780029297,
0,
0
],
[
0,
18.24205780029297,
0
],
[
0,
0,
25.945816040039062
]
] | [
[
2.3560099601745605,
1.7398099899291992,
2.47121000289917
],
[
2.7868900299072266,
2.5621700286865234,
16.421510696411133
],
[
3.006850004196167,
11.164349555969238,
2.842859983444214
],
[
6.5800700187683105,
11.604350090026855,
16.484609603881836
],
... | [
true,
true,
true
] | Li160P32S192Si16 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 400 | 4 | 0 | [
0,
0,
0
] | [
"data.004_set.000_84"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1005546108482558648073326 | 10055461084825586480733262088846315847591674777538604306430947288370687501873698578527713682250762134042298814139134687845137225060238825431647326801196299 | 2025-04-16T20:39:54 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -1,296.045776 | [
[
0.14357000589370728,
-1.1331830024719238,
-0.652800977230072
],
[
-0.5310360193252563,
-0.0737999975681305,
0.09231100231409073
],
[
-0.41742199659347534,
1.4076590538024902,
-0.48886001110076904
],
[
0.8587089776992798,
0.13366499543190002,
-0.400588005... | [
[
-47.57861328125,
-0.42720553278923035,
-1.6765719652175903
],
[
-0.42720553278923035,
-70.85804748535156,
3.9294519424438477
],
[
-1.6765719652175903,
3.9294519424438477,
-59.51176834106445
]
] | true | null | null | null | null | null | 4.36009 | 1.215607 | null | CO_1025297364206918129104648 | 10252973642069181291046488897316897325850573727127909400205015039906495095798987805484608049746659927094305968141811971591502088158167954044505025937553029 | 10116632161847454171991488418832773313005111931917265491526034297602846166097423689752137446635383736327245444072178553337403735632555718963762885752475556 | [
[
18.308067321777344,
0,
0
],
[
0,
18.308067321777344,
0
],
[
0,
0,
26.03966522216797
]
] | [
[
3.825550079345703,
4.59227991104126,
5.986820220947266
],
[
17.003150939941406,
2.526550054550171,
15.735150337219238
],
[
4.9669599533081055,
10.881950378417969,
24.064250946044922
],
[
2.1361498832702637,
11.747550010681152,
13.759650230407715
],
[... | [
true,
true,
true
] | Li160P32S192Si16 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 400 | 4 | 0 | [
0,
0,
0
] | [
"data.005_set.000_126"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4948788584478377365398078 | 4948788584478377365398078798278738123666431443054040707765170536901045537496253872063905102403430222078241209633842363236884415334456714325598713789589964 | 2025-04-16T17:50:51 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -170.781784 | [
[
-0.059817,
-0.022343,
-0.14125
],
[
0.147155,
-0.107375,
0.0066
],
[
0.040408,
0.001104,
-0.026597
],
[
0.034897,
0.125778,
-0.077981
],
[
0.271757,
-0.093138,
0.072402
],
[
0.076252,
-0.102584,
-0.209831
],
[
-0.0... | [] | null | null | null | null | null | null | 3.363409 | 0.692095 | null | CO_1271135175157171271407880 | 12711351751571712714078807934380663232802884282397400605599855633178375876766219429040602233757413468202826240453727030901009642550382922739660165126472922 | 7854844190749502110541192085227153508709083196347400887417644789472864531756702269669230868173892584854901234902144620441700778038827762176411574726382408 | [
[
8.69608,
0,
0
],
[
0,
8.69608,
0
],
[
0,
0,
12.3685
]
] | [
[
2.06919,
2.38141,
3.70749
],
[
6.35924,
2.11006,
9.81223
],
[
6.60601,
6.37473,
3.59904
],
[
2.34918,
6.58432,
9.79776
],
[
6.63262,
2.42031,
3.57866
],
[
2.39934,
2.02995,
9.89318
],
[
2.01202,
6.25942,
3.... | [
true,
true,
true
] | Li20P4S24Si2 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.init_set.000_464"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4950069866755492877591426 | 4950069866755492877591426822098458811047353143333675162961280806311828355753219303324986882720406368902425853444533171861728618970855126299414501304812712 | 2025-04-16T16:05:10 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -165.343246 | [
[
0.23661300539970398,
-0.5593600273132324,
-0.010092999786138535
],
[
0.2029699981212616,
0.3292689919471741,
-0.24287299811840057
],
[
0.30823901295661926,
-0.06961099803447723,
0.123990997672081
],
[
-0.3422490060329437,
-0.09126400202512741,
-0.0199919... | [
[
-7.634225845336914,
-2.005070209503174,
5.782952308654785
],
[
-2.005070209503174,
-1.9260313510894775,
2.486555337905884
],
[
5.782952308654785,
2.486555337905884,
3.2396979331970215
]
] | true | null | null | null | null | null | 2.732619 | 1.072663 | null | CO_1151682737471502793146870 | 11516827374715027931468701077758340081511073476167209720871863520928776717505986631046976983649489748845646947947946492259274427157860368208383090932106572 | 12930468990547431943491056818745008430479910430402326033475766058880125450754668257146986692890224490844931721510467821738915064219230663612411794688909896 | [
[
9.006940841674805,
0,
0
],
[
0,
9.006940841674805,
0
],
[
0,
0,
12.810640335083008
]
] | [
[
1.9191399812698364,
2.9284799098968506,
3.6242499351501465
],
[
6.155129909515381,
1.6694600582122803,
9.898269653320312
],
[
6.767739772796631,
6.066850185394287,
4.820720195770264
],
[
2.30676007270813,
5.917500019073486,
9.863659858703613
],
[
... | [
true,
true,
true
] | Li20P4S24Si2 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.001_set.000_188"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4950970260219781541878089 | 4950970260219781541878089107928831273654352681337133472641560185253604811068161320883910329334637282540742173737611121334000814470292580900579111710234796 | 2025-04-16T20:04:36 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -168.400299 | [
[
-0.40857499837875366,
-0.16107800602912903,
-0.29780301451683044
],
[
0.37135401368141174,
-0.103582002222538,
-0.1055620014667511
],
[
-0.3702180087566376,
-0.14196600019931793,
-0.2440049946308136
],
[
0.1860470026731491,
0.3913170099258423,
-0.3006210... | [
[
-1.601027250289917,
-0.31982386112213135,
1.1743723154067993
],
[
-0.31982386112213135,
-2.1431896686553955,
-2.8913357257843018
],
[
1.1743723154067993,
-2.8913357257843018,
2.652254581451416
]
] | true | null | null | null | null | null | 2.694593 | 0.829668 | null | CO_1182514586784599255883700 | 11825145867845992558837006635661897457873529919239823437777270901359415845799114023776440823508220542997890876374644968964214571667950985340279219487290678 | 9743389054853511905468781833730384309553529077962054608553137016467215085096741070634825268959028481958774876634517138405375882956734893411614110561326932 | [
[
8.712251663208008,
0,
0
],
[
0,
8.712251663208008,
0
],
[
0,
0,
12.391484260559082
]
] | [
[
2.5335099697113037,
2.2245700359344482,
3.504159927368164
],
[
6.267280101776123,
2.1410698890686035,
10.037199974060059
],
[
6.764420032501221,
6.425580024719238,
3.979340076446533
],
[
2.4237000942230225,
6.531509876251221,
9.907139778137207
],
[
... | [
true,
true,
true
] | Li20P4S24Si2 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.000_set.000_121"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4945385580055932336511263 | 4945385580055932336511263249288339179218611752322931673381508051901799915303003949482322726955944666245936833688275830521521147530627668039424561374358181 | 2025-04-16T18:07:18 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -1,298.622437 | [
[
0.026971999555826187,
0.22984500229358673,
0.33072200417518616
],
[
-0.14027699828147888,
0.15115800499916077,
-0.4476740062236786
],
[
-0.6385419964790344,
-0.21617600321769714,
0.017896000295877457
],
[
0.16592399775981903,
0.3620460033416748,
0.367671... | [
[
-55.609195709228516,
-10.284646034240723,
-14.51004409790039
],
[
-10.284646034240723,
-72.84564208984375,
-0.5951241254806519
],
[
-14.51004409790039,
-0.5951241254806519,
-55.94914245605469
]
] | true | null | null | null | null | null | 4.897373 | 1.24299 | null | CO_4910529537489655382268809 | 4910529537489655382268809302499830927737231831334134337766415439798254553500172840595307235290247198382854481744692810317015129106366321503009946985498218 | 5211793223028919211208286010237652234059574188676951731814751484190562857548434734518265934333442284924590640827330118075182277292691657584690525866692659 | [
[
18.27322006225586,
0,
0
],
[
0,
18.27322006225586,
0
],
[
0,
0,
25.99013900756836
]
] | [
[
4.425519943237305,
0.40568000078201294,
3.073240041732788
],
[
2.1635499000549316,
2.1594300270080566,
15.565770149230957
],
[
2.621119976043701,
13.179229736328125,
3.98976993560791
],
[
2.16759991645813,
11.486729621887207,
16.82176971435547
],
[
... | [
true,
true,
true
] | Li160P32S192Si16 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 400 | 4 | 0 | [
0,
0,
0
] | [
"data.004_set.000_76"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4967963070532353336364635 | 4967963070532353336364635679564323473928438719423631191921789678781199087882477156564761229785377232685339204124408133375369580883051320879082644023403679 | 2025-04-16T16:29:01 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -1,295.173462 | [
[
0.042100999504327774,
0.19171500205993652,
-0.09581899642944336
],
[
0.2886660099029541,
-0.5967559814453125,
-0.5275520086288452
],
[
0.11061300337314606,
-0.35514798760414124,
0.06684499979019165
],
[
0.4872159957885742,
-0.7658650279045105,
0.14927700... | [
[
-37.34139633178711,
-2.5742626190185547,
2.666875123977661
],
[
-2.5742626190185547,
-45.77153015136719,
15.359641075134277
],
[
2.666875123977661,
15.359641075134277,
-46.44937515258789
]
] | true | null | null | null | null | null | 6.390855 | 1.251013 | null | CO_1300062921196558958790336 | 1300062921196558958790336751218956018454827919858541026753681592584326167205559382938913671502747888261994987411403377304829226266148166919763670803838300 | 3801969911548250575196415314218199891356811848782321398498881763460548461765786537008985869575056944008192657798448816871263145360841716058386766386794471 | [
[
18.337018966674805,
0,
0
],
[
0,
18.337018966674805,
0
],
[
0,
0,
26.080841064453125
]
] | [
[
5.864150047302246,
4.257510185241699,
7.183219909667969
],
[
4.804920196533203,
3.2088398933410645,
14.169739723205566
],
[
1.8822300434112549,
15.033129692077637,
9.692839622497559
],
[
4.491889953613281,
4.933259963989258,
19.274839401245117
],
[
... | [
true,
true,
true
] | Li160P32S192Si16 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 400 | 4 | 0 | [
0,
0,
0
] | [
"data.006_set.000_87"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4970000252147623070891049 | 4970000252147623070891049967447697182472863519802870332975401520700178949216738253799909082700620326872985657029187022610954023424952383857689936314621578 | 2025-04-16T18:45:26 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -170.87822 | [
[
-0.11430399864912033,
-0.21316300332546234,
-0.09060599654912949
],
[
-0.48831498622894287,
0.37998899817466736,
0.21160000562667847
],
[
-0.14453299343585968,
-0.340148001909256,
-0.20977500081062317
],
[
-0.012857000343501568,
0.042451001703739166,
-0.... | [
[
-1.8762881755828857,
-0.35023900866508484,
-1.833949327468872
],
[
-0.35023900866508484,
-3.868398427963257,
-2.0994136333465576
],
[
-1.833949327468872,
-2.0994136333465576,
-1.7644646167755127
]
] | true | null | null | null | null | null | 1.663343 | 0.545716 | null | CO_7813339847177784468838158 | 7813339847177784468838158823886914163921304641427824912392388984282061790327141681658404965567973669166832810205907765812806314887304780107661769920978731 | 8216309095587872957787822211989329692262761821911112922852256085151622467519184217931840527134918397727276378508015394503940971591552281527479756464779094 | [
[
8.808632850646973,
0,
0
],
[
0,
8.808632850646973,
0
],
[
0,
0,
12.52856731414795
]
] | [
[
2.445729970932007,
2.1337900161743164,
3.4581398963928223
],
[
6.454319953918457,
1.5044900178909302,
9.29148006439209
],
[
5.649099826812744,
7.111720085144043,
3.2073299884796143
],
[
2.5878899097442627,
6.786499977111816,
10.482939720153809
],
[
... | [
true,
true,
true
] | Li20P4S24Si2 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.000_set.000_118"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4958372329003869341497408 | 4958372329003869341497408931077655792406146973313999811402720883284319596328074184587670586050999291833988348296211084699595028966352622587299033567643580 | 2025-04-16T21:51:46 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -1,293.065063 | [
[
0.4091170132160187,
0.42664799094200134,
-0.3395319879055023
],
[
-0.3755339980125427,
-0.00797600019723177,
0.4379020035266876
],
[
0.30176401138305664,
0.2568719983100891,
0.10462900251150131
],
[
-0.6860039830207825,
0.8487070202827454,
0.292149990797... | [
[
-15.573972702026367,
-1.3185549974441528,
-7.037532806396484
],
[
-1.3185549974441528,
-21.9435977935791,
13.473451614379883
],
[
-7.037532806396484,
13.473451614379883,
-35.474849700927734
]
] | true | null | null | null | null | null | 6.272576 | 1.317689 | null | CO_1116773712994873812195859 | 11167737129948738121958594005230691635507079988261209145465886816280026011275696858806338219802424821340930802738624832861386139469732681791938228521052609 | 8507261743713360474464455736890167484086689499826967605989028810722165568141506889797092365318024516840754101002117002417258588153134814399951130828122958 | [
[
18.38358497619629,
0,
0
],
[
0,
18.38358497619629,
0
],
[
0,
0,
26.147075653076172
]
] | [
[
4.037260055541992,
2.504849910736084,
1.7803000211715698
],
[
15.541509628295898,
16.45850944519043,
1.6591600179672241
],
[
11.314510345458984,
15.579010009765625,
0.08899000287055969
],
[
6.700469970703125,
0.6205199956893921,
15.72406005859375
],
... | [
true,
true,
true
] | Li160P32S192Si16 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 400 | 4 | 0 | [
0,
0,
0
] | [
"data.007_set.000_100"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4969951840396717816807878 | 4969951840396717816807878176059390306411542128115256183866114245873768355904660158369215584337035253703299835424593334054206924830417750556334169678723025 | 2025-04-17T17:45:49 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -164.565979 | [
[
-0.1658950001001358,
-0.2682400047779083,
0.16513000428676605
],
[
0.15457700192928314,
0.2022790014743805,
0.16219399869441986
],
[
-0.20644600689411163,
-0.07359900325536728,
-0.04171599820256233
],
[
0.5604329705238342,
-0.09487300366163254,
0.5983690... | [
[
3.94523549079895,
-3.5471584796905518,
5.870213985443115
],
[
-3.5471584796905518,
-6.544004440307617,
-0.23279422521591187
],
[
5.870213985443115,
-0.23279422521591187,
0.2772684395313263
]
] | true | null | null | null | null | null | 3.847592 | 0.990494 | null | CO_4386508399901728595343578 | 4386508399901728595343578627224416380808360837911598332033128825119454741063988851256111929894306515024385900146842730383862476569578138634997771826357400 | 10536451245018929906501123201097811791545811281892617730291583162714914659417892731423688933014278753832946751248080207664768581974689642257986988904078252 | [
[
9.040629386901855,
0,
0
],
[
0,
9.040629386901855,
0
],
[
0,
0,
12.858536720275879
]
] | [
[
2.551959991455078,
2.3530099391937256,
3.4102001190185547
],
[
6.662260055541992,
2.4385299682617188,
9.267430305480957
],
[
3.8826000690460205,
7.762030124664307,
3.4167399406433105
],
[
2.8112099170684814,
8.147589683532715,
9.265219688415527
],
[
... | [
true,
true,
true
] | Li20P4S24Si2 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.001_set.000_76"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4959895638138369005667103 | 4959895638138369005667103655932490916031501021176521371973621179487188125514987940575072323830431741245163594297376947823831197340560525511557444806784628 | 2025-04-16T18:28:24 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -161.530441 | [
[
0.41324999928474426,
-1.028993010520935,
0.010834000073373318
],
[
0.01728600077331066,
-0.24196499586105347,
-0.004846999887377024
],
[
-0.10240700095891953,
0.1636659950017929,
-0.445578008890152
],
[
0.0026809999253600836,
0.414667010307312,
0.2599979... | [
[
6.59540319442749,
4.542446136474609,
10.475663185119629
],
[
4.542446136474609,
-4.449954032897949,
-8.0509672164917
],
[
10.475663185119629,
-8.0509672164917,
7.77319860458374
]
] | true | null | null | null | null | null | 6.020659 | 1.464313 | null | CO_1052712511921745882404821 | 10527125119217458824048214929247777715244797994544192748479388565955556902072905312167691968663159920854702778200986048050689443284568363848555342109650810 | 1917936632252899535571749439535989598604152642990933091429891383111982199180749086464281509960751738965917784371026869514254071289007201510005037950340848 | [
[
9.155298233032227,
0,
0
],
[
0,
9.155298233032227,
0
],
[
0,
0,
13.021631240844727
]
] | [
[
2.232069969177246,
2.3237500190734863,
10.095470428466797
],
[
6.154520034790039,
6.982210159301758,
6.639669895172119
],
[
2.881319999694824,
2.2453200817108154,
0.8443400263786316
],
[
0.455130010843277,
4.02564001083374,
9.503270149230957
],
[
... | [
true,
true,
true
] | Li20P4S24Si2 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.002_set.000_69"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1006818524389745460756073 | 10068185243897454607560735013240096242773814454709758555149635135683449140835089830658904482751675176028419179041686144577695719200361620311374012160244673 | 2025-04-16T20:05:02 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -170.979736 | [
[
0.06454800069332123,
0.10362999886274338,
-0.25870299339294434
],
[
-0.4413209855556488,
0.04252700135111809,
0.09302899986505508
],
[
0.06492599844932556,
0.5407710075378418,
0.18828000128269196
],
[
-0.17754900455474854,
0.07137800008058548,
0.02947700... | [
[
5.877492904663086,
0.07307597994804382,
-0.6089106798171997
],
[
0.07307597994804382,
2.410935878753662,
1.6511337757110596
],
[
-0.6089106798171997,
1.6511337757110596,
1.6257976293563843
]
] | true | null | null | null | null | null | 1.58412 | 0.440516 | null | CO_5355602482831860360019112 | 5355602482831860360019112516660894547787313875120288079930654651380133381685392823118633758414280507688482248576624191895004674843153612999042583636938142 | 3169260257176000061859325068666867674045073046464407388373104319431263989590888712755944160322347837060031555154759282907846210461514227345954121988247530 | [
[
8.663583755493164,
0,
0
],
[
0,
8.663583755493164,
0
],
[
0,
0,
12.32226276397705
]
] | [
[
1.969939947128296,
2.236870050430298,
3.982219934463501
],
[
6.545559883117676,
2.156820058822632,
9.73114013671875
],
[
6.2551798820495605,
6.267039775848389,
3.484450101852417
],
[
2.4907000064849854,
7.125939846038818,
9.15347957611084
],
[
6.... | [
true,
true,
true
] | Li20P4S24Si2 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.000_set.000_286"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1008319817922746537838427 | 10083198179227465378384271159580924488014984725271843756486067928984257506787528299122426140066239476133623069823933027352705448945005086189843380961745339 | 2025-04-16T21:22:14 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -162.536026 | [
[
-0.4852670133113861,
-0.4839470088481903,
-0.7294800281524658
],
[
-0.03448700159788132,
-0.42397400736808777,
-0.05251200124621391
],
[
-1.302988052368164,
-0.6175029873847961,
0.08246500045061111
],
[
0.5125210285186768,
-0.32336801290512085,
-0.128277... | [
[
15.978536605834961,
-0.6439509391784668,
-7.837026596069336
],
[
-0.6439509391784668,
-10.796156883239746,
-2.6173629760742188
],
[
-7.837026596069336,
-2.6173629760742188,
4.599030494689941
]
] | true | null | null | null | null | null | 5.548546 | 1.387409 | null | CO_3841840859968662955495096 | 3841840859968662955495096483297732806585209957684906018932004712052269967863458241098575546866243338063240156317713617149974232824855300173240832477998700 | 5937144569235317015508164184755388831617573785659460618878258534941261859465039391430511398849282797115392845793836469920976660601701150665102411822557846 | [
[
8.971137046813965,
0,
0
],
[
0,
8.971137046813965,
0
],
[
0,
0,
12.759697914123535
]
] | [
[
2.4443399906158447,
2.548719882965088,
4.2164998054504395
],
[
6.7557501792907715,
2.8452401161193848,
9.390700340270996
],
[
6.841259956359863,
7.648680210113525,
1.8032499551773071
],
[
1.911620020866394,
6.574900150299072,
8.903800010681152
],
[
... | [
true,
true,
true
] | Li20P4S24Si2 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.001_set.000_164"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1008588414109289171088791 | 10085884141092891710887916722475024268172720605973326337506792699906884291761855541509334573138823141019768763578179192400382954433210456307380283275234465 | 2025-04-16T21:22:14 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -170.515719 | [
[
0.072804,
0.312783,
-0.172859
],
[
0.136169,
0.187138,
-0.219665
],
[
0.148081,
0.341938,
0.220594
],
[
0.397081,
0.032085,
-0.311089
],
[
-0.037416,
0.002579,
-0.069238
],
[
0.03846,
-0.255571,
-0.097996
],
[
-0.1... | [] | null | null | null | null | null | null | 3.016687 | 0.811659 | null | CO_4017823523780524870349380 | 4017823523780524870349380069825827546931430551787810198009743709338302448445933530741533861233700579632862242647774557364216912414260126591711059277544445 | 780332467321773128631167537294458542725794515252077288708596381872681851863540731662120472489174858984320436380596918608987529516544201225262489227997266 | [
[
8.69608,
0,
0
],
[
0,
8.69608,
0
],
[
0,
0,
12.3685
]
] | [
[
2.05494,
2.29516,
3.65797
],
[
6.2976,
1.98673,
9.874
],
[
6.63374,
6.25945,
3.59875
],
[
2.383,
6.62051,
9.88833
],
[
6.63426,
2.42055,
3.6918
],
[
2.3558,
2.10965,
9.78763
],
[
1.96708,
6.31307,
3.59939
... | [
true,
true,
true
] | Li20P4S24Si2 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.init_set.000_113"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1008866353820780406195721 | 10088663538207804061957211833645643088574789413936641654651823111014782061384308799770901465852634897534492209805671440667791994382431725366272658777257319 | 2025-04-17T18:16:17 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -158.430389 | [
[
0.036956001073122025,
0.3117470145225525,
-0.4031980037689209
],
[
-0.48579099774360657,
0.18778100609779358,
0.05727199837565422
],
[
-0.12267100065946579,
0.01738099940121174,
-0.27945399284362793
],
[
0.422078013420105,
-0.5897939801216125,
-0.8090090... | [
[
-10.732747077941895,
-4.220992088317871,
4.032552719116211
],
[
-4.220992088317871,
-14.183213233947754,
-1.5685009956359863
],
[
4.032552719116211,
-1.5685009956359863,
-8.906671524047852
]
] | true | null | null | null | null | null | 5.675919 | 1.232575 | null | CO_2186773095325703630134739 | 2186773095325703630134739806551070320556951275293892147347873868173261009039707213991829164088379815081435434092854013642160225471811356607225527098306786 | 11430412884419448323260603748753597801172351544226998281098054472317252328306173160104174073165950845533372886658755822453311570551665785249686493822242937 | [
[
9.583454132080078,
0,
0
],
[
0,
9.583454132080078,
0
],
[
0,
0,
13.630599021911621
]
] | [
[
0.909060001373291,
0.04083000123500824,
13.279760360717773
],
[
7.198729991912842,
8.195429801940918,
2.4362800121307373
],
[
9.215140342712402,
6.900819778442383,
9.078490257263184
],
[
8.31583023071289,
7.444699764251709,
12.255260467529297
],
[
... | [
true,
true,
true
] | Li20P4S24Si2 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.003_set.000_259"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1008109859966126585017364 | 10081098599661265850173643121369852112710272038756136194312487302748466412055763539753038964832034245084410774211186132715781991026092794029280328083868778 | 2025-04-16T19:57:22 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -1,301.060669 | [
[
-0.40041399002075195,
1.2215449810028076,
-0.03384599834680557
],
[
0.3516150116920471,
-0.0009180000051856041,
0.01936200074851513
],
[
0.40890800952911377,
0.4651699960231781,
-0.3361150026321411
],
[
0.5479199886322021,
0.4515030086040497,
0.370353996... | [
[
-36.89517593383789,
-6.110792636871338,
-4.3409247398376465
],
[
-6.110792636871338,
-18.212467193603516,
15.9630126953125
],
[
-4.3409247398376465,
15.9630126953125,
-37.600406646728516
]
] | true | null | null | null | null | null | 4.841092 | 1.272553 | null | CO_4899963108446963421459806 | 4899963108446963421459806839429757150258236526620899055278443152534478973162479996009144286208329605870021964695709999886511973576819928712770366425904109 | 5964722396246558380416951799252084724127483548461407717011937709940572239750533630778027889916000512157993716938927725655620528967678967823303563949198143 | [
[
18.153045654296875,
0,
0
],
[
0,
18.153045654296875,
0
],
[
0,
0,
25.8192138671875
]
] | [
[
16.033340454101562,
1.433500051498413,
3.520900011062622
],
[
2.8027100563049316,
2.3647000789642334,
19.150609970092773
],
[
2.480030059814453,
6.6080098152160645,
1.190750002861023
],
[
3.8389101028442383,
9.002039909362793,
15.8427095413208
],
[
... | [
true,
true,
true
] | Li160P32S192Si16 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 400 | 4 | 0 | [
0,
0,
0
] | [
"data.005_set.000_47"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1009870037349381520233944 | 10098700373493815202339446475672161042822268177852083122052283600233160380463049514174861250513900288433007131534809297639677369032386037703131788759917826 | 2025-04-16T18:01:59 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -168.685257 | [
[
-0.24312299489974976,
-0.1752679944038391,
0.021000999957323074
],
[
-0.6175990104675293,
0.32430300116539,
-0.5946499705314636
],
[
0.22544899582862854,
0.8391259908676147,
0.3923490047454834
],
[
-0.3640510141849518,
0.29009300470352173,
0.144803002476... | [
[
4.9097161293029785,
0.7711601853370667,
-2.352076768875122
],
[
0.7711601853370667,
-2.026440382003784,
0.7169020175933838
],
[
-2.352076768875122,
0.7169020175933838,
3.8968758583068848
]
] | true | null | null | null | null | null | 3.3636 | 0.998365 | null | CO_1155737425604936788568588 | 11557374256049367885685881923267829759733916525704583759933030538255235389366146142549742236150515285856367064731636607759936452809731031460375275402683580 | 8426964400588615709237222351895607155844468596394895876710579590254564346339718269355677580094075981280931011782993389866972023077170132128323933509698233 | [
[
8.700200080871582,
0,
0
],
[
0,
8.700200080871582,
0
],
[
0,
0,
12.37434196472168
]
] | [
[
2.389509916305542,
2.340369939804077,
3.5855600833892822
],
[
6.442470073699951,
2.034179925918579,
10.095430374145508
],
[
6.666379928588867,
6.224850177764893,
3.720479965209961
],
[
2.456480026245117,
6.533370018005371,
9.848899841308594
],
[
... | [
true,
true,
true
] | Li20P4S24Si2 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.000_set.000_131"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4973640376872180292625080 | 4973640376872180292625080717641781816279629793876459987357005543999390958491652612445648413998952565874958646882827228935335150407793596601969130135174 | 2025-04-16T19:02:27 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -171.253016 | [
[
0.030373,
0.246311,
-0.079326
],
[
-0.01179,
0.017817,
0.005635
],
[
0.077662,
0.135191,
-0.051375
],
[
-0.279639,
-0.018587,
0.058306
],
[
0.028622,
0.044997,
0.089535
],
[
-0.325061,
0.047557,
0.153899
],
[
-0.02... | [] | null | null | null | null | null | null | 1.968374 | 0.563087 | null | CO_1070151109963370161161373 | 1070151109963370161161373380609986080778746385718900412728201242272098913827917986630629595120294245419772629172855290393488546533631008586242299976932681 | 7733498432678231046820746916302011174302382362710014471640812069748222133917824547381519279393974609463786670013483401424449031964453835928964587269474492 | [
[
8.696079,
0,
0
],
[
0,
8.696079,
0
],
[
0,
0,
12.368481
]
] | [
[
1.98756,
2.36898,
3.63313
],
[
6.28348,
2.01839,
9.83657
],
[
6.61974,
6.3267,
3.6665
],
[
2.39486,
6.70102,
9.82748
],
[
6.6546,
2.34222,
3.59345
],
[
2.41307,
2.02899,
9.79575
],
[
2.04307,
6.30262,
3.678... | [
true,
true,
true
] | Li20P4S24Si2 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.init_set.000_78"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4981353630697801673322786 | 4981353630697801673322786576448160212543183941540331371666477485671503377010445883839158101050979460617975744215771341193792691840781702722284472093867681 | 2025-04-16T19:05:56 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -162.884979 | [
[
-0.23065300285816193,
0.21723799407482147,
0.46980300545692444
],
[
-0.08669599890708923,
0.9497420191764832,
-0.7380120158195496
],
[
-0.46085700392723083,
-0.3191309869289398,
-0.3250119984149933
],
[
-0.03426399827003479,
-0.10938499867916107,
0.22372... | [
[
-2.3539528846740723,
-1.268826961517334,
5.56962251663208
],
[
-1.268826961517334,
-5.750377655029297,
-1.6896781921386719
],
[
5.56962251663208,
-1.6896781921386719,
3.3510866165161133
]
] | true | null | null | null | null | null | 4.300052 | 1.239886 | null | CO_7364141044611908180324190 | 7364141044611908180324190017905490289339456734238006496193388261187411610108126683414145362670118273878775922066771103745093035781369608726512848572350065 | 10451345805872703871365747365198929853165914623050868736164118865180716393387394365561538131632527882797892674791397643562084593286542598621818148702924885 | [
[
9.041794776916504,
0,
0
],
[
0,
9.041794776916504,
0
],
[
0,
0,
12.860212326049805
]
] | [
[
0.13513000309467316,
4.715839862823486,
2.5888500213623047
],
[
2.741909980773926,
1.959030032157898,
10.769960403442383
],
[
6.564529895782471,
6.752500057220459,
2.9051599502563477
],
[
2.6712899208068848,
6.497499942779541,
9.40822982788086
],
[
... | [
true,
true,
true
] | Li20P4S24Si2 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.001_set.000_109"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4987224565918369622481287 | 498722456591836962248128720133971523160510482806293707694415462053570468958919881188934311443131849740747715145955937038472526232340332040739659289645833 | 2025-04-16T22:04:30 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -1,302.993164 | [
[
-0.877161979675293,
-0.5616040229797363,
-0.14509199559688568
],
[
-0.0895330011844635,
-0.1811320036649704,
0.22877800464630127
],
[
0.5849019885063171,
0.15737000107765198,
-0.09135700017213821
],
[
-0.8868560194969177,
0.8244479894638062,
0.2925699949... | [
[
-46.59479522705078,
-0.16757003962993622,
2.1007654666900635
],
[
-0.16757003962993622,
-57.45571517944336,
-8.076887130737305
],
[
2.1007654666900635,
-8.076887130737305,
-41.87626266479492
]
] | true | null | null | null | null | null | 6.300407 | 1.161373 | null | CO_1099276676702137595705676 | 10992766767021375957056761454822037152460722367710533742150955044806371576880182802987871263304833062416199050574239131277561231346062747706121092942265804 | 11940744566979959938921595674715041386456031766546321020784258315081604808107625402684512524807004666665824537914893039692663495500039216200120267106225301 | [
[
18.29222297668457,
0,
0
],
[
0,
18.29222297668457,
0
],
[
0,
0,
26.01712989807129
]
] | [
[
3.0485100746154785,
4.7038397789001465,
5.371009826660156
],
[
4.859889984130859,
1.1830099821090698,
15.471779823303223
],
[
2.115600109100342,
10.964030265808105,
2.9609498977661133
],
[
1.2061699628829956,
12.120929718017578,
16.43678092956543
],
... | [
true,
true,
true
] | Li160P32S192Si16 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 400 | 4 | 0 | [
0,
0,
0
] | [
"data.006_set.000_44"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4993992605945289281472716 | 4993992605945289281472716962896659143812172186188714296488545769911859893569501805345043448824801373700956867829910089189705443519182383892023414614419676 | 2025-04-17T18:37:27 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -171.285326 | [
[
0.003634,
0.05847,
-0.016787
],
[
0.191866,
-0.017288,
0.192359
],
[
0.004665,
-0.005735,
-0.16285
],
[
0.065323,
-0.001448,
0.084422
],
[
-0.023509,
-0.002578,
0.076566
],
[
-0.076875,
-0.008841,
0.110905
],
[
-0.... | [] | null | null | null | null | null | null | 2.132221 | 0.514428 | null | CO_7793703596113805381671075 | 7793703596113805381671075152513393627227105550589392445191742797119541242314415308292113829555889847119578071696981983972111011781951704955591222788672943 | 9409105663837246053161310207153929518949733877084610348835689118975333418345563308709443172474977772668592018749136510271959301936507614267620301548269063 | [
[
8.696079,
0,
0
],
[
0,
8.696079,
0
],
[
0,
0,
12.368481
]
] | [
[
1.99907,
2.36679,
3.60316
],
[
6.32808,
2.04708,
9.77018
],
[
6.69679,
6.30489,
3.65908
],
[
2.33388,
6.68051,
9.79221
],
[
6.6592,
2.37958,
3.58597
],
[
2.35359,
2.01989,
9.77533
],
[
2.08536,
6.34082,
3.6... | [
true,
true,
true
] | Li20P4S24Si2 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.init_set.000_195"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4988583672645548685853628 | 4988583672645548685853628215594354616864954475793762796649302496761504054665790702556660985466560207209272832083403520039111836811323304956396780890234884 | 2025-04-16T18:08:07 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -169.059448 | [
[
0.03711700066924095,
0.08150999993085861,
-0.20761199295520782
],
[
-0.7244099974632263,
0.07845800369977951,
-0.02081199921667576
],
[
0.10740700364112854,
0.5683900117874146,
0.2620930075645447
],
[
0.05989899858832359,
0.1409270018339157,
0.3454299867... | [
[
-9.871517181396484,
1.5211296081542969,
2.5753297805786133
],
[
1.5211296081542969,
0.8590392470359802,
3.224346160888672
],
[
2.5753297805786133,
3.224346160888672,
-4.160281181335449
]
] | true | null | null | null | null | null | 2.543221 | 0.786899 | null | CO_4953867858417337550697070 | 495386785841733755069707067051893680850924855438482255163935916347739347781696119716725302615763552743383620544065427004069528522629970548565597713148714 | 1347088273577975163783127669880511373929255255073451537779811244409118217951537623057249201279416148173626661153089850179590296450455564895543032723289101 | [
[
8.775837898254395,
0,
0
],
[
0,
8.775837898254395,
0
],
[
0,
0,
12.481940269470215
]
] | [
[
1.4603099822998047,
2.276060104370117,
3.2359399795532227
],
[
6.603650093078613,
2.137579917907715,
9.986579895019531
],
[
7.302760124206543,
6.121950149536133,
3.2163000106811523
],
[
2.4840099811553955,
7.184529781341553,
9.617819786071777
],
[
... | [
true,
true,
true
] | Li20P4S24Si2 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.000_set.000_86"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4439897079745510544925532 | 4439897079745510544925532950036926329390722792111217972927231371218926920160124216684795415105169014195333435060828168142347293535050477071533184407483457 | 2025-04-16T16:51:12 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -164.038574 | [
[
-0.0293589998036623,
0.1025950014591217,
0.14556899666786194
],
[
0.23096199333667755,
0.8095149993896484,
-0.4499410092830658
],
[
0.27397000789642334,
-0.2838650047779083,
-0.16198399662971497
],
[
-0.14678199589252472,
0.035450998693704605,
0.04420299... | [
[
-10.376195907592773,
0.8203186988830566,
3.271394968032837
],
[
0.8203186988830566,
-6.090961933135986,
-3.9096312522888184
],
[
3.271394968032837,
-3.9096312522888184,
-9.327737808227539
]
] | true | null | null | null | null | null | 3.933774 | 1.085496 | null | CO_4346486431951896866834832 | 4346486431951896866834832680692452424711430564108048744641792985736586979314417214872418552477572710316540277471016355104334657532107270061188934732691489 | 12521295889488396248839280919342823113524049749230997557221864432586796778850898886783966054773320216468506042120164676461587755950724966516999671337841056 | [
[
9.061028480529785,
0,
0
],
[
0,
9.061028480529785,
0
],
[
0,
0,
12.887568473815918
]
] | [
[
2.5671000480651855,
5.236209869384766,
6.209020137786865
],
[
6.406010150909424,
6.259829998016357,
9.739910125732422
],
[
6.572669982910156,
7.059430122375488,
0.5377399921417236
],
[
2.3661999702453613,
6.5744099617004395,
1.5581599473953247
],
[
... | [
true,
true,
true
] | Li20P4S24Si2 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.001_set.000_93"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4435362009928910544762866 | 4435362009928910544762866898751721411628366035911649956061037567578726778857897986729100874627092683252052392996279494052622310277751437844208902289937782 | 2025-04-16T18:09:42 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -165.539368 | [
[
-0.11947499960660934,
0.3518019914627075,
-0.022957000881433487
],
[
0.00610999995842576,
0.13467100262641907,
0.15489999949932098
],
[
-0.10504399985074997,
0.7157269716262817,
-0.039893001317977905
],
[
-0.2423429936170578,
-0.7600370049476624,
0.58332... | [
[
-20.114561080932617,
0.43447965383529663,
2.0607144832611084
],
[
0.43447965383529663,
-8.896598815917969,
-2.98651385307312
],
[
2.0607144832611084,
-2.98651385307312,
-17.18109893798828
]
] | true | null | null | null | null | null | 3.48196 | 1.08423 | null | CO_1026244614001963102931582 | 10262446140019631029315826246487325141008687140554773934679316716700030067385849537984518394674543313768345470184945630104556411153078319819206335756717803 | 5837901007687314257997783432159061140496223922721151847950203643580157078302348696363315070060207540317287623387795048392545143339611957994944193831776299 | [
[
8.946332931518555,
0,
0
],
[
0,
8.946332931518555,
0
],
[
0,
0,
12.724435806274414
]
] | [
[
7.10168981552124,
2.456160068511963,
3.3423399925231934
],
[
2.421869993209839,
2.2045400142669678,
9.3471097946167
],
[
6.863460063934326,
6.017230033874512,
3.680000066757202
],
[
3.5477399826049805,
6.9161200523376465,
11.201470375061035
],
[
... | [
true,
true,
true
] | Li20P4S24Si2 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.001_set.000_294"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4995610768588921760088436 | 4995610768588921760088436066952223976039998444636074008660676351594517049011075670090883905639191834153040511986908468528273737048414620011698635010754224 | 2025-04-16T18:54:05 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -161.489624 | [
[
0.18682900071144104,
0.068743996322155,
-0.1117049977183342
],
[
0.19104599952697754,
0.25687700510025024,
-0.1673090010881424
],
[
-0.2688789963722229,
0.32950401306152344,
0.303754985332489
],
[
-0.8560259938240051,
-0.4219210147857666,
-0.917989015579... | [
[
-11.416353225708008,
-0.7320150136947632,
3.1433029174804688
],
[
-0.7320150136947632,
-6.153421401977539,
3.98897385597229
],
[
3.1433029174804688,
3.98897385597229,
-9.492721557617188
]
] | true | null | null | null | null | null | 3.779687 | 1.099509 | null | CO_6976049860229213937489006 | 6976049860229213937489006261781858157157080249438283362206839746829128552333005342835165910846989183296405182570937839684048909424571898870932594990829508 | 10711698555864036329358711249646999238861780329240722680095780715218674239205280752705154814064676351528957416407823586205470778907132013971920907889742615 | [
[
9.269427299499512,
0,
0
],
[
0,
9.269427299499512,
0
],
[
0,
0,
13.18395709991455
]
] | [
[
2.3003900051116943,
1.6059199571609497,
3.487070083618164
],
[
2.4711899757385254,
5.222410202026367,
7.799689769744873
],
[
3.986680030822754,
8.498250007629395,
9.29008960723877
],
[
7.369410037994385,
6.74793004989624,
1.6009800434112549
],
[
... | [
true,
true,
true
] | Li20P4S24Si2 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.002_set.000_146"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4994244148193731750155103 | 4994244148193731750155103570166937204808849984417851340044555602609431991329178175278428444666305359780116945176156613587430335156142263059154002092525649 | 2025-04-16T21:22:14 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -161.896606 | [
[
-1.0403469800949097,
-0.22461700439453125,
0.2960200011730194
],
[
-0.035137999802827835,
-0.20257699489593506,
-0.1757739931344986
],
[
-0.12218499928712845,
-0.5666540265083313,
-0.5722820162773132
],
[
-0.554489016532898,
-0.14590999484062195,
-0.2397... | [
[
3.7698049545288086,
0.2815987467765808,
-5.5244364738464355
],
[
0.2815987467765808,
-8.582998275756836,
6.2689127922058105
],
[
-5.5244364738464355,
6.2689127922058105,
-0.5551236867904663
]
] | true | null | null | null | null | null | 2.803706 | 1.062548 | null | CO_7172940827811632484833920 | 717294082781163248483392027362448098180809442684923273528803673172681939413145502811518317030443746145455401804503661776316028361222486608030790620301896 | 4041107179323959054019320443014524128208815425567830277450566985065209073103305094215911131837758339724737113610211934324914558531617008261187093672762111 | [
[
9.192078590393066,
0,
0
],
[
0,
9.192078590393066,
0
],
[
0,
0,
13.073944091796875
]
] | [
[
3.003730058670044,
3.2856600284576416,
5.6184000968933105
],
[
7.825620174407959,
2.953130006790161,
9.466560363769531
],
[
5.005990028381348,
1.078179955482483,
3.122649908065796
],
[
5.819590091705322,
2.1103200912475586,
11.613929748535156
],
[
... | [
true,
true,
true
] | Li20P4S24Si2 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.002_set.000_7"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4999019263572061482465022 | 4999019263572061482465022389777323634655464589725005535631763950053660806853721431099172986881462467888269475709121631643406334766371123985213322857949321 | 2025-04-16T21:30:02 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -171.010945 | [
[
0.026005,
0.128789,
0.125309
],
[
0.335281,
-0.165562,
0.228368
],
[
-0.002822,
0.028664,
-0.200844
],
[
0.088982,
-0.08738,
0.024107
],
[
-0.017273,
0.044865,
-0.024508
],
[
0.104152,
0.058705,
-0.131011
],
[
0.05... | [] | null | null | null | null | null | null | 2.39572 | 0.561101 | null | CO_7058492101146363482191233 | 7058492101146363482191233562322624578083311951331272905630183108611352465725884062851025016909551146491938896752616672142736323080992258197072221455929996 | 13211847087516656550935062508448400395335134153729056519368942488655128552263609656893005947732514500053026301441285078663302018369439978387274990490380710 | [
[
8.69608,
0,
0
],
[
0,
8.69608,
0
],
[
0,
0,
12.3685
]
] | [
[
1.96889,
2.34622,
3.60122
],
[
6.2644,
2.0155,
9.7736
],
[
6.67549,
6.30448,
3.71007
],
[
2.2971,
6.65817,
9.78577
],
[
6.58252,
2.34845,
3.64761
],
[
2.37088,
1.9753,
9.86953
],
[
2.0003,
6.26967,
3.67751
... | [
true,
true,
true
] | Li20P4S24Si2 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.init_set.000_94"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1011298571726413533296351 | 10112985717264135332963515181582577308097948242168967311682990816467664003052461355952494580256720138918467027715754228769269029743175677582290177972420302 | 2025-04-16T20:03:29 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -1,297.612061 | [
[
-0.14566999673843384,
0.6512899994850159,
-1.4419089555740356
],
[
0.03276199847459793,
0.4063419997692108,
0.10696999728679657
],
[
0.11752799898386002,
-0.4772540032863617,
-0.1301030069589615
],
[
0.786637008190155,
0.2554129958152771,
-0.155256003141... | [
[
-43.75566864013672,
10.076752662658691,
-14.441596984863281
],
[
10.076752662658691,
-33.679351806640625,
14.642800331115723
],
[
-14.441596984863281,
14.642800331115723,
-36.244544982910156
]
] | true | null | null | null | null | null | 5.508892 | 1.309746 | null | CO_7256533889920455964480532 | 7256533889920455964480532660054707946689934957764070183195526437417785539481018697759433392940309462297099953752567015804541468628159825405977251625684043 | 11923516501461928540637942095808281725954382532678080650719763449268330147895260846521342484862067921486828707565208619077787267416428357674006239127074090 | [
[
18.315330505371094,
0,
0
],
[
0,
18.315330505371094,
0
],
[
0,
0,
26.04999542236328
]
] | [
[
8.828319549560547,
4.122990131378174,
3.094640016555786
],
[
3.0918400287628174,
2.603519916534424,
19.63372039794922
],
[
1.7280800342559814,
11.8118896484375,
4.454730033874512
],
[
2.9922900199890137,
11.02968978881836,
15.93262004852295
],
[
... | [
true,
true,
true
] | Li160P32S192Si16 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 400 | 4 | 0 | [
0,
0,
0
] | [
"data.006_set.000_54"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1011307085673245124401377 | 10113070856732451244013777011990258700602036507334859860508085937068623920694640818371230520351265644629260063517428310887587558414788627437578525861693142 | 2025-04-16T19:57:19 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -165.910278 | [
[
0.7649909853935242,
0.576852023601532,
-0.15361200273036957
],
[
-0.3490470051765442,
0.21406400203704834,
-0.4368410110473633
],
[
-0.20906400680541992,
-0.9530850052833557,
0.03460099920630455
],
[
0.21729299426078796,
-0.16310499608516693,
0.234675005... | [
[
2.6062071323394775,
-3.3000051975250244,
-8.709329605102539
],
[
-3.3000051975250244,
0.8631158471107483,
2.3335886001586914
],
[
-8.709329605102539,
2.3335886001586914,
1.7520911693572998
]
] | true | null | null | null | null | null | 3.954752 | 1.100677 | null | CO_9771319578386772397095541 | 9771319578386772397095541099820757755239229318004066199228643941523129040867312684166132670542994025402931168523033707507493829393839593085111523762259902 | 540560389905634191956367674121302165061224826506109868120517287498941171129734449170697355681249819709514274009169905616944916840057413609110306225908312 | [
[
9.021000862121582,
0,
0
],
[
0,
9.021000862121582,
0
],
[
0,
0,
12.830618858337402
]
] | [
[
2.904589891433716,
1.959439992904663,
2.5649499893188477
],
[
1.0231800079345703,
4.410729885101318,
10.135720252990723
],
[
7.085390090942383,
7.203770160675049,
3.4059300422668457
],
[
4.005209922790527,
8.348170280456543,
9.658120155334473
],
[
... | [
true,
true,
true
] | Li20P4S24Si2 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.001_set.000_205"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1010752219589046123750871 | 10107522195890461237508715292936574190131311955884435167149429558013584925909540872697132624926336460755874566305133620333253261175151328890855250281285215 | 2025-04-16T18:47:29 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -171.440865 | [
[
0.014429,
0.098451,
-0.129046
],
[
0.203918,
-0.052339,
0.169259
],
[
0.026288,
-0.143692,
-0.140503
],
[
0.01956,
-0.104046,
-0.117586
],
[
-0.092773,
0.106725,
-0.132151
],
[
0.211762,
0.060601,
-0.042216
],
[
-0... | [] | null | null | null | null | null | null | 1.030362 | 0.405711 | null | CO_6177794791362866167768557 | 61777947913628661677685577198381932690274509057133988339091214932986855679403783702363733029933190745882800380800883504292152129235939858500540221392429 | 872691074482341971605550926224687253822368437338840201479079619472384523358756755516973869566536817365399090955936023020409889757426898555613038591506278 | [
[
8.696079,
0,
0
],
[
0,
8.696079,
0
],
[
0,
0,
12.368481
]
] | [
[
2.05237,
2.37092,
3.68272
],
[
6.31191,
2.03926,
9.77138
],
[
6.66781,
6.3491,
3.67852
],
[
2.35499,
6.6483,
9.86588
],
[
6.6638,
2.38133,
3.68336
],
[
2.32673,
2.03876,
9.84466
],
[
2.00969,
6.28708,
3.621... | [
true,
true,
true
] | Li20P4S24Si2 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.init_set.000_282"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4458956079213530263929312 | 4458956079213530263929312585177576171894479108720097994401666445052461078684244699697402429959930195299453462637024145082041487762661788251937897023568681 | 2025-04-16T17:48:04 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -171.269818 | [
[
0.179374,
0.327911,
-0.129468
],
[
0.096255,
-0.019468,
0.019995
],
[
0.09924,
0.020417,
-0.073643
],
[
-0.107443,
0.102895,
0.065435
],
[
-0.045215,
-0.074789,
-0.087427
],
[
0.068036,
0.07417,
-0.182965
],
[
-0.0... | [] | null | null | null | null | null | null | 2.053145 | 0.568709 | null | CO_3569520118159936699399675 | 3569520118159936699399675319108547065276959012815343556941925283289637396037958944251736522110876523455663648433668020810222405521443185428884316121105039 | 10961981886324091578217228424321693396853968667180602304047523611554852327487500183372738671000774427133197781975028913689946916465328936800491978203013089 | [
[
8.696079,
0,
0
],
[
0,
8.696079,
0
],
[
0,
0,
12.368481
]
] | [
[
1.99466,
2.34991,
3.6514
],
[
6.32321,
2.08085,
9.79448
],
[
6.69148,
6.28887,
3.63879
],
[
2.41203,
6.68149,
9.80551
],
[
6.68075,
2.39652,
3.67094
],
[
2.36969,
1.99929,
9.85146
],
[
2.05365,
6.29022,
3.6... | [
true,
true,
true
] | Li20P4S24Si2 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.init_set.000_154"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4456782620325749714691894 | 4456782620325749714691894972498347271091637568708062085545409451641803601341830213787183425952912745106271977935860818121588295677635279936569985115990466 | 2025-04-16T16:54:00 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -161.422256 | [
[
0.37782201170921326,
-0.1348540037870407,
0.04926000162959099
],
[
-0.005444999784231186,
-0.15094999969005585,
0.5163059830665588
],
[
-0.22555699944496155,
0.20283299684524536,
0.09031400084495544
],
[
-0.2226029932498932,
-0.09345900267362595,
-0.4084... | [
[
-0.9347682595252991,
5.4708685874938965,
-4.591330051422119
],
[
5.4708685874938965,
-7.678277015686035,
5.1118550300598145
],
[
-4.591330051422119,
5.1118550300598145,
-6.441215991973877
]
] | true | null | null | null | null | null | 4.990238 | 1.254137 | null | CO_1214500640376206750484347 | 12145006403762067504843479583047209903285858231361036476707250821528831312346935670566719299758527897576754185375924850997879722716892806759230653284166045 | 5201715469350555695363534826044944637480564429850552553308673540127694625011934589061261620592460136853535954052446177438158521847057028862508941430070762 | [
[
9.343138694763184,
0,
0
],
[
0,
9.343138694763184,
0
],
[
0,
0,
13.288797378540039
]
] | [
[
1.9421800374984741,
6.2151198387146,
4.207729816436768
],
[
1.7260099649429321,
2.3658199310302734,
8.968199729919434
],
[
8.498849868774414,
5.111249923706055,
3.609649896621704
],
[
3.8239800930023193,
2.871890068054199,
0.1431400030851364
],
[
... | [
true,
true,
true
] | Li20P4S24Si2 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.002_set.000_137"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4451753521855348670568533 | 4451753521855348670568533203830101849918223562943467987197311885073347423949135932589036666978476601762709285077052325534882470451718181496400749706440685 | 2025-04-16T17:57:37 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -170.616547 | [
[
-0.121591,
0.019753,
-0.072596
],
[
-0.230931,
-0.033801,
-0.047683
],
[
-0.049793,
-0.037183,
-0.149184
],
[
-0.274183,
-0.044053,
0.092838
],
[
0.132066,
-0.520869,
0.109441
],
[
-0.325413,
-0.008672,
0.086757
],
[
... | [] | null | null | null | null | null | null | 2.630952 | 0.73674 | null | CO_7327009416503509286538780 | 7327009416503509286538780789708020441119515285738899234888674631809526726408401890428318349666080057676373394600621934234159908929299356651822014565473958 | 8088480126455783805021712037133043884123931119811443998930190256112418029770504901357990739652509220665409559505903661266149205010989689146904460191520158 | [
[
8.69608,
0,
0
],
[
0,
8.69608,
0
],
[
0,
0,
12.3685
]
] | [
[
2.11556,
2.38454,
3.64434
],
[
6.38543,
2.01526,
9.77013
],
[
6.73746,
6.33612,
3.62588
],
[
2.43942,
6.69689,
9.82817
],
[
6.62291,
2.44135,
3.63693
],
[
2.41204,
2.07036,
9.87867
],
[
2.04768,
6.31123,
3.... | [
true,
true,
true
] | Li20P4S24Si2 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.init_set.000_348"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1050553656255649048510682 | 10505536562556490485106829733285824628218517770190252042798378160430436289871118460032771532001616509264041852138091015691811903112854834483838895673990220 | 2025-04-16T21:28:46 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -1,295.504761 | [
[
1.048030972480774,
-0.24960899353027344,
0.42609599232673645
],
[
0.5786219835281372,
-0.33894801139831543,
-0.1795720010995865
],
[
-0.028480999171733856,
0.046863000839948654,
-0.34400299191474915
],
[
-0.27440500259399414,
-0.016450999304652214,
-0.14... | [
[
-53.202274322509766,
-8.388171195983887,
21.04144287109375
],
[
-8.388171195983887,
-60.50632095336914,
10.463488578796387
],
[
21.04144287109375,
10.463488578796387,
-50.0883674621582
]
] | true | null | null | null | null | null | 4.280523 | 1.266128 | null | CO_3845615197292788840940747 | 3845615197292788840940747066878913943045254346086544221668398109145811135995967169262881099943358664358193261451773565360868492903371325174576542132700721 | 5595459447205459355292551823261137981894718305932018396594609971954022559545219770844022039990517077356327945635023718727001143916286941118949426656782406 | [
[
18.343698501586914,
0,
0
],
[
0,
18.343698501586914,
0
],
[
0,
0,
26.090343475341797
]
] | [
[
1.5448800325393677,
2.612260103225708,
4.930880069732666
],
[
3.4850199222564697,
4.6795501708984375,
19.918289184570312
],
[
4.714099884033203,
13.57466983795166,
6.407219886779785
],
[
17.161069869995117,
11.06367015838623,
19.63389015197754
],
[
... | [
true,
true,
true
] | Li160P32S192Si16 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 400 | 4 | 0 | [
0,
0,
0
] | [
"data.007_set.000_102"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1014008851936312800031385 | 10140088519363128000313856504793374531333577504418371928505661608934820085763709846083081765672028058304252389150010777404920007895506158541486861739724219 | 2025-04-16T16:24:43 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -161.375992 | [
[
0.3629159927368164,
-0.26861000061035156,
-0.38606300950050354
],
[
0.2790620028972626,
0.16734899580478668,
-0.37317800521850586
],
[
-0.23813900351524353,
0.06399500370025635,
-0.1765419989824295
],
[
0.15841500461101532,
0.7806239724159241,
-0.9287589... | [
[
-8.51106071472168,
-0.8234100937843323,
-7.071504592895508
],
[
-0.8234100937843323,
-4.7720794677734375,
-4.816443920135498
],
[
-7.071504592895508,
-4.816443920135498,
-9.438310623168945
]
] | true | null | null | null | null | null | 3.894742 | 1.174945 | null | CO_1087082346080723354373029 | 10870823460807233543730292260307635549707177728927060728068786242804869690854714601990653880286359125510920921803039369837892931221507132642904798290230094 | 2547155116268092378993157154126390319030902768028195065119613262764036648101371999330842544963625088057538301238144308935238618353004849263683425551583149 | [
[
9.359650611877441,
0,
0
],
[
0,
9.359650611877441,
0
],
[
0,
0,
13.31228256225586
]
] | [
[
1.0323400497436523,
5.001550197601318,
3.97721004486084
],
[
7.120329856872559,
1.8168100118637085,
11.287799835205078
],
[
7.503769874572754,
6.392459869384766,
3.651360034942627
],
[
2.66552996635437,
7.3247199058532715,
10.395770072937012
],
[
... | [
true,
true,
true
] | Li20P4S24Si2 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.002_set.000_242"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1051423783668335975291358 | 10514237836683359752913586245647963933387298664711556669290243903892532775250300089481498318664019481316412739079327883894985470216127814045985979854493222 | 2025-04-16T16:44:56 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -161.367096 | [
[
0.09416700154542923,
-0.05419899895787239,
-0.2368360012769699
],
[
-0.14798499643802643,
0.9786739945411682,
0.38612100481987
],
[
1.066457986831665,
0.055417999625205994,
-0.039701998233795166
],
[
-0.24756500124931335,
-0.3094959855079651,
-0.28942701... | [
[
-7.183464050292969,
-2.274024248123169,
-8.235169410705566
],
[
-2.274024248123169,
-14.496724128723145,
4.602072715759277
],
[
-8.235169410705566,
4.602072715759277,
-5.1314568519592285
]
] | true | null | null | null | null | null | 4.601804 | 1.307915 | null | CO_1303634353611816334690125 | 13036343536118163346901254310160990530848788729573616610838170874088989942988446736646660331663139416170696135982318597547720870329862890130791646297061887 | 4868368317186859983173611986101119087926967104124204546505613201730701521402583521532829251665840237880739928567505151306150299991239494728200241383636383 | [
[
9.05931568145752,
0,
0
],
[
0,
9.05931568145752,
0
],
[
0,
0,
12.885132789611816
]
] | [
[
4.631939888000488,
2.2622299194335938,
11.371020317077637
],
[
7.378610134124756,
2.0193300247192383,
8.641300201416016
],
[
8.762720108032227,
0.1561100035905838,
12.484319686889648
],
[
2.3884100914001465,
6.832479953765869,
5.884190082550049
],
[
... | [
true,
true,
true
] | Li20P4S24Si2 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.002_set.000_89"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1013567818717782932826788 | 10135678187177829328267888338145027875639807920565605181047584509786284597456486294546249246186872430631047474423758714076499240323674508494371612211024638 | 2025-04-16T20:58:52 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -1,294.940918 | [
[
-0.2200620025396347,
-0.07256700098514557,
0.1949329972267151
],
[
0.7572399973869324,
0.09399700164794922,
-0.3929060101509094
],
[
-0.43008700013160706,
-0.8617069721221924,
0.2622840106487274
],
[
-0.29763099551200867,
0.5048670172691345,
0.4570359885... | [
[
-67.20662689208984,
-4.4782915115356445,
-1.770128846168518
],
[
-4.4782915115356445,
-33.987709045410156,
-0.4346332848072052
],
[
-1.770128846168518,
-0.4346332848072052,
-32.816097259521484
]
] | true | null | null | null | null | null | 9.019045 | 1.266225 | null | CO_1175528336419867008976402 | 11755283364198670089764022912971559013151747117008197716329077210951012022477987021158742368677777419424916167235623058391600154813756546464199771403830947 | 5486388398467910325862558715385343529793164744755198376824806734690485305044576464281977915482435745266189186273521827898936175729266970971126812196947390 | [
[
18.32903480529785,
0,
0
],
[
0,
18.32903480529785,
0
],
[
0,
0,
26.069486618041992
]
] | [
[
4.5277299880981445,
5.7378997802734375,
12.665360450744629
],
[
11.376540184020996,
15.99724006652832,
17.069059371948242
],
[
5.67795991897583,
2.780550003051758,
16.10696029663086
],
[
9.232819557189941,
13.064040184020996,
15.345259666442871
],
[
... | [
true,
true,
true
] | Li160P32S192Si16 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 400 | 4 | 0 | [
0,
0,
0
] | [
"data.007_set.000_49"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4528525988879637577143132 | 4528525988879637577143132679618519887923686365767451587073606046455395284035270080671307702682567732257341374933980171240347360388047807097661370814981442 | 2025-04-16T16:28:49 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -161.716232 | [
[
-0.1300870031118393,
-0.6438990235328674,
-0.6883429884910583
],
[
0.09397800266742706,
-0.5397899746894836,
0.06807199865579605
],
[
0.7707520127296448,
0.3951930105686188,
0.47760799527168274
],
[
-0.35657599568367004,
0.107744000852108,
0.129693001508... | [
[
-12.74402904510498,
-0.8304688930511475,
-1.3577624559402466
],
[
-0.8304688930511475,
-2.254556179046631,
-10.233260154724121
],
[
-1.3577624559402466,
-10.233260154724121,
-4.327359676361084
]
] | true | null | null | null | null | null | 2.718173 | 1.178783 | null | CO_2421526834412987629765905 | 2421526834412987629765905408096200446950555876399800567810132137113103913208973334641065272815269046113381631266801202553695476219295953249102310405084109 | 640085686451857659292455747498685705296896019346587414995300199490668895552346794491773417987656846286794756196053918047399211014149964417685498599323050 | [
[
9.298484802246094,
0,
0
],
[
0,
9.298484802246094,
0
],
[
0,
0,
13.22530460357666
]
] | [
[
3.6572399139404297,
1.2212400436401367,
3.168370008468628
],
[
1.0822900533676147,
3.7776100635528564,
9.518369674682617
],
[
7.017350196838379,
6.971370220184326,
0.9115700125694275
],
[
3.2342400550842285,
7.061389923095703,
12.612299919128418
],
[... | [
true,
true,
true
] | Li20P4S24Si2 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.002_set.000_298"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4492822316360750733197616 | 4492822316360750733197616620811346320710768767000347959804224211740056704928775593030979226315525246520634665259777561297323975826233699767609279052146813 | 2025-04-16T15:44:29 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -1,297.935791 | [
[
0.7186560034751892,
0.05255100131034851,
0.30344700813293457
],
[
-0.3924880027770996,
0.29673200845718384,
0.9700130224227905
],
[
-0.4997999966144562,
-0.059911999851465225,
0.2997959852218628
],
[
-0.1124970018863678,
0.17982099950313568,
-0.818252980... | [
[
-7.869460582733154,
6.397914886474609,
24.724390029907227
],
[
6.397914886474609,
-29.20869255065918,
6.564299583435059
],
[
24.724390029907227,
6.564299583435059,
-39.01822280883789
]
] | true | null | null | null | null | null | 9.441332 | 1.30627 | null | CO_3514022440075639514246764 | 351402244007563951424676407895449540418711550038014206587995478835273099422865003065878410404748083947837008827170627721885078729030810038903289192936324 | 12559015152867426461717325243380152091273351209838932778685716999258626583070627198195275400118507307980778408849313516977466642809052511920941256818504297 | [
[
18.278657913208008,
0,
0
],
[
0,
18.278657913208008,
0
],
[
0,
0,
25.99787139892578
]
] | [
[
17.303749084472656,
4.083779811859131,
2.7544798851013184
],
[
2.826539993286133,
1.252310037612915,
16.124940872192383
],
[
3.0030100345611572,
10.732449531555176,
2.5195200443267822
],
[
2.6364800930023193,
11.098050117492676,
16.51963996887207
],
... | [
true,
true,
true
] | Li160P32S192Si16 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 400 | 4 | 0 | [
0,
0,
0
] | [
"data.004_set.000_50"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4497304845246800409198055 | 449730484524680040919805593199909388878687379279790241840185760089234015952346370246742627075717143482233599030695429510974145376164999943359960544722336 | 2025-04-16T16:20:59 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -161.081284 | [
[
0.4838089942932129,
-0.24457000195980072,
-0.03514299914240837
],
[
0.06851699948310852,
0.0846870020031929,
-0.4972499907016754
],
[
0.061404999345541,
-0.7161880135536194,
0.0008590000215917826
],
[
0.23127999901771545,
0.7218539714813232,
0.0622630007... | [
[
-4.217411518096924,
-2.6144838333129883,
-1.0243645906448364
],
[
-2.6144838333129883,
-0.25584787130355835,
2.686624526977539
],
[
-1.0243645906448364,
2.686624526977539,
-9.070220947265625
]
] | true | null | null | null | null | null | 5.005026 | 1.236541 | null | CO_8573368071687817184124365 | 8573368071687817184124365602108142291009718997663297702223478513736453589384856825970337586598966630158916220884077388136450583351934583522495280833855151 | 11969929087682855530833866937201731743574257220700123874291489924174200631704148941908564701917329319412967394175102135486759827873530958754561119947495206 | [
[
9.306432723999023,
0,
0
],
[
0,
9.306432723999023,
0
],
[
0,
0,
13.23660945892334
]
] | [
[
2.8639299869537354,
8.17467975616455,
10.454649925231934
],
[
1.9748300313949585,
4.203269958496094,
9.430130004882812
],
[
6.72652006149292,
5.332970142364502,
4.7588701248168945
],
[
2.196310043334961,
2.2108500003814697,
0.7795100212097168
],
[
... | [
true,
true,
true
] | Li20P4S24Si2 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.002_set.000_64"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4487618030214324237969317 | 4487618030214324237969317094867049334764127117914806281544755091847851323615151330368658971283156289130047053247020512080970680926540906630386579369856080 | 2025-04-16T21:21:56 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -170.457169 | [
[
0.10069800168275833,
0.15987999737262726,
0.505886971950531
],
[
-0.3269529938697815,
0.04284600168466568,
0.08607400208711624
],
[
-0.09886600077152252,
-0.33472999930381775,
-0.10763899981975555
],
[
0.08515200018882751,
-0.10273300111293793,
-0.256998... | [
[
-2.7239394187927246,
2.256617307662964,
-1.784424066543579
],
[
2.256617307662964,
-3.3539202213287354,
0.9201479554176331
],
[
-1.784424066543579,
0.9201479554176331,
-2.9263131618499756
]
] | true | null | null | null | null | null | 1.504239 | 0.538601 | null | CO_9289858001268144804599341 | 9289858001268144804599341119680025667983123440982563516659770826125910348479910385259413249714989572468244855156131801685865081331026490813509514279601524 | 13306625625255808086460725909604945812691613813068693722653137831389403130966068451512108239280417334702938619949120641193044935994898027157195263953044074 | [
[
8.837328910827637,
0,
0
],
[
0,
8.837328910827637,
0
],
[
0,
0,
12.569381713867188
]
] | [
[
2.3275599479675293,
2.0758399963378906,
2.444119930267334
],
[
6.536280155181885,
2.1901700496673584,
10.349650382995605
],
[
7.469250202178955,
6.511600017547607,
3.179069995880127
],
[
2.3901000022888184,
6.664599895477295,
10.465450286865234
],
[
... | [
true,
true,
true
] | Li20P4S24Si2 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.000_set.000_204"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4477456841699604863703790 | 4477456841699604863703790425643686215642421311526266279693862788209581012971756491013179813699169968105953836613600011854323877511784751552219199890006550 | 2025-04-16T21:13:01 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -171.316318 | [
[
-0.028562,
0.048003,
0.095035
],
[
-0.082632,
-0.081756,
0.005486
],
[
-0.031019,
-0.13182,
-0.142651
],
[
-0.238797,
0.026459,
0.053468
],
[
0.045388,
-0.037389,
-0.028093
],
[
-0.082122,
0.077795,
-0.05559
],
[
-... | [] | null | null | null | null | null | null | 1.955477 | 0.522117 | null | CO_1304302870752289756618293 | 13043028707522897566182933174372136079174332114542674945172043175918162865239069031038614150946621621520328660742265336544001239473754847170714268385161624 | 10006545657158276500337895866569631242306263210339324954857299491158420084806768711613119937944695443076203230635889892342968929849898107361678225034568314 | [
[
8.696079,
0,
0
],
[
0,
8.696079,
0
],
[
0,
0,
12.368481
]
] | [
[
2.02841,
2.3644,
3.58612
],
[
6.33414,
2.02182,
9.77241
],
[
6.68262,
6.34922,
3.67235
],
[
2.41941,
6.66442,
9.8205
],
[
6.63173,
2.36875,
3.67716
],
[
2.40243,
2.00503,
9.83867
],
[
2.07516,
6.32493,
3.66... | [
true,
true,
true
] | Li20P4S24Si2 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.init_set.000_291"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4477006917827845864835330 | 4477006917827845864835330361372282693037688171244780425744108282698278390928097096173605241001915303721227079581070073576431666686269962443080115763139960 | 2025-04-16T21:30:02 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -169.029755 | [
[
0.020867999643087387,
0.37760698795318604,
-0.18042199313640594
],
[
-0.2886880040168762,
-0.06384000182151794,
-0.266092985868454
],
[
-0.17536400258541107,
-0.07139799743890762,
-0.3462899923324585
],
[
-0.14960800111293793,
-0.1631309986114502,
-0.060... | [
[
-11.646517753601074,
-0.27240392565727234,
0.45743513107299805
],
[
-0.27240392565727234,
-9.315224647521973,
5.6522650718688965
],
[
0.45743513107299805,
5.6522650718688965,
-7.506471157073975
]
] | true | null | null | null | null | null | 3.898112 | 0.894303 | null | CO_1311587054257675928642622 | 13115870542576759286426229376142639740493582271719468896298153971235766336271237518369601313055728632928485073481731997022363367566412690541171303341252468 | 1445179911999651115475236507331313663867937913333878945962689710441641396310609882052009935899024528094446179856487096784147167589794432522699645668155791 | [
[
8.877631187438965,
0,
0
],
[
0,
8.877631187438965,
0
],
[
0,
0,
12.62672233581543
]
] | [
[
1.9803800582885742,
2.3552401065826416,
3.001120090484619
],
[
6.73583984375,
2.668339967727661,
9.900500297546387
],
[
6.868110179901123,
6.52646017074585,
4.110849857330322
],
[
2.5017099380493164,
7.56790018081665,
9.705690383911133
],
[
6.457... | [
true,
true,
true
] | Li20P4S24Si2 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.000_set.000_61"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1052204656288142520090133 | 10522046562881425200901334516676121709327869578625015646101995624510780341265350195864537772458128188660054987815807162698201136485299146971340002179925830 | 2025-04-16T18:40:27 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -170.69018 | [
[
0.0317,
-0.096577,
0.102007
],
[
-0.082279,
0.04324,
-0.213172
],
[
-0.186106,
-0.074555,
-0.079339
],
[
-0.151292,
0.021152,
-0.072678
],
[
0.085228,
-0.224743,
0.245737
],
[
-0.383361,
-0.150317,
0.025489
],
[
0.... | [] | null | null | null | null | null | null | 3.209331 | 0.77116 | null | CO_1130147608745567910400762 | 11301476087455679104007621733727446194807904054636320490889362810373763036840324112272154532471933492957372302275156026927309652771925606215852592839045790 | 10310343715213732572487614957611228397006123946604382206924492312393443811823755776208152642993997268778374813095835106738367994862860181248012403369813994 | [
[
8.69608,
0,
0
],
[
0,
8.69608,
0
],
[
0,
0,
12.3685
]
] | [
[
1.9886,
2.37044,
3.57165
],
[
6.36759,
2.04923,
9.88674
],
[
6.71543,
6.37839,
3.65631
],
[
2.38565,
6.70311,
9.88377
],
[
6.67568,
2.41334,
3.57009
],
[
2.4387,
2.06878,
9.8451
],
[
1.99176,
6.31028,
3.698... | [
true,
true,
true
] | Li20P4S24Si2 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.init_set.000_352"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1052324342036278554491843 | 10523243420362785544918430554409457467391819997346691079427425453335432042030780622507426785122078315632087281462409506629380274789992586641215456932579800 | 2025-04-16T16:50:24 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -164.866837 | [
[
-0.40185800194740295,
0.23270200192928314,
0.42509201169013977
],
[
-0.15851399302482605,
0.39242398738861084,
-0.10018700361251831
],
[
-0.026203999295830727,
0.3099899888038635,
-0.0015610000118613243
],
[
0.20026500523090363,
-0.3629220128059387,
-0.2... | [
[
-4.853918552398682,
3.2586092948913574,
0.7688112854957581
],
[
3.2586092948913574,
-17.812824249267578,
5.1363372802734375
],
[
0.7688112854957581,
5.1363372802734375,
-7.045743465423584
]
] | true | null | null | null | null | null | 3.410301 | 1.028495 | null | CO_8657365289940162846691888 | 8657365289940162846691888657040541461758113460645386376596172913684724157595198085174619809104861284770404339917758733480985028808664776792283259011260703 | 11917925439619306779854402269361350215273156607663682388448599375913836167537570634667122736828612284823486483123011631789071620060050039193559131214217799 | [
[
9.000606536865234,
0,
0
],
[
0,
9.000606536865234,
0
],
[
0,
0,
12.801630020141602
]
] | [
[
2.3119699954986572,
2.070539951324463,
1.658750057220459
],
[
6.347080230712891,
1.8551000356674194,
10.054120063781738
],
[
4.683770179748535,
0.06773000210523605,
3.9827799797058105
],
[
7.934160232543945,
6.071169853210449,
9.592690467834473
],
[
... | [
true,
true,
true
] | Li20P4S24Si2 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.001_set.000_218"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1052113300605888852286688 | 10521133006058888522866885326663322269646974483738402701896378805576506862919430226874938469190945376158404729479003909737956195249191595176348331499034746 | 2025-04-16T18:21:24 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -170.486343 | [
[
-0.25486499071121216,
-0.12732499837875366,
-0.024181000888347626
],
[
0.1689240038394928,
-0.009844000451266766,
0.13128399848937988
],
[
-0.17490600049495697,
-0.1348779946565628,
-0.10748100280761719
],
[
0.25665900111198425,
-0.11389999836683273,
-0.... | [
[
-3.7158913612365723,
-0.652287483215332,
-2.643115282058716
],
[
-0.652287483215332,
-3.5879459381103516,
-1.8615111112594604
],
[
-2.643115282058716,
-1.8615111112594604,
-2.3139328956604004
]
] | true | null | null | null | null | null | 1.779609 | 0.547499 | null | CO_7092318654712456475588653 | 7092318654712456475588653108468144469115196653146479453208428948185212997943086242722338616937689038340300365045115225995864999180468918141697100105910708 | 6025461470051385209428343076839645484023062027069924116276317427573691159126618026416096295528627245935959212510860830152372149685341776096861037346381357 | [
[
8.88817310333252,
0,
0
],
[
0,
8.88817310333252,
0
],
[
0,
0,
12.641715049743652
]
] | [
[
3.0587100982666016,
2.0200700759887695,
3.330980062484741
],
[
6.218599796295166,
1.316349983215332,
9.383609771728516
],
[
6.7228498458862305,
6.6648101806640625,
4.1690897941589355
],
[
2.478879928588867,
7.591259956359863,
9.435720443725586
],
[
... | [
true,
true,
true
] | Li20P4S24Si2 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.000_set.000_232"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4534499654537832946916889 | 4534499654537832946916889710544855281674320347873344439215700328200672330509688014990244977363967086684816500135345056248771630880847583440622501881611842 | 2025-04-16T15:45:48 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -170.140701 | [
[
-0.14122599363327026,
-0.09157899767160416,
-0.14933499693870544
],
[
0.15420299768447876,
-0.2516390085220337,
0.30212798714637756
],
[
0.06660900264978409,
0.40933701395988464,
0.24079999327659607
],
[
-0.06001399829983711,
-0.15275399386882782,
0.4986... | [
[
1.2984687089920044,
-0.5279263854026794,
1.228652000427246
],
[
-0.5279263854026794,
-5.010143756866455,
0.4839279055595398
],
[
1.228652000427246,
0.4839279055595398,
0.053910523653030396
]
] | true | null | null | null | null | null | 1.838614 | 0.663573 | null | CO_3681986254227424950296824 | 368198625422742495029682447356218461556528783581156489513901654469472801184971070479774441454358416250445885562913304355018587835181417667208433185487565 | 9276322927012957287528143234521658097394626577558933465040037734544402680103966767300233101419244308830691089936591882871891442106859965609203437630679435 | [
[
8.862541198730469,
0,
0
],
[
0,
8.862541198730469,
0
],
[
0,
0,
12.60525894165039
]
] | [
[
2.1024301052093506,
2.611999988555908,
4.4499101638793945
],
[
6.903029918670654,
3.1045100688934326,
9.312529563903809
],
[
6.818079948425293,
6.091879844665527,
3.685839891433716
],
[
2.677380084991455,
7.668210029602051,
9.178030014038086
],
[
... | [
true,
true,
true
] | Li20P4S24Si2 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.000_set.000_180"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1015910020457580555670607 | 10159100204575805556706073374359571452383877822876237988941856371707020857329839800131495619807248987996053671843340782421576443486050897763152058384442254 | 2025-04-16T21:23:51 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -1,300.504883 | [
[
-0.607545018196106,
-0.18275000154972076,
0.28623300790786743
],
[
-0.15146200358867645,
-0.6093339920043945,
0.6385700106620789
],
[
-0.1896509975194931,
-0.2374570071697235,
0.12154000252485275
],
[
-0.621487021446228,
-0.3917370140552521,
0.0718349963... | [
[
-51.551025390625,
-3.116595506668091,
-18.6756591796875
],
[
-3.116595506668091,
-37.88713073730469,
1.284182071685791
],
[
-18.6756591796875,
1.284182071685791,
-39.81797790527344
]
] | true | null | null | null | null | null | 7.672409 | 1.264463 | null | CO_2221342216039769483215783 | 2221342216039769483215783707719139807263281842701227103264049277655334237396350331617435600691273436012285327237943287025811198683928810460018564654110524 | 984868360195534270905758390148062347301156781645561304714884635642650723828716789953051457038143925090785640045752881355750963520309008630056483992166888 | [
[
18.307832717895508,
0,
0
],
[
0,
18.307832717895508,
0
],
[
0,
0,
26.039331436157227
]
] | [
[
2.3775599002838135,
2.2230401039123535,
2.7357800006866455
],
[
4.827300071716309,
0.09063000231981277,
15.255180358886719
],
[
2.265320062637329,
11.00193977355957,
2.5560100078582764
],
[
2.355180025100708,
12.264739990234375,
16.322179794311523
],
... | [
true,
true,
true
] | Li160P32S192Si16 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 400 | 4 | 0 | [
0,
0,
0
] | [
"data.005_set.000_25"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1015984616852958131584470 | 10159846168529581315844709400505206761158547974022484240789793024605963853280128916493490819600233419894417090115704391166792498678074319376099295365025404 | 2025-04-16T17:33:31 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -1,292.009644 | [
[
-0.158037006855011,
0.12128700315952301,
0.34173598885536194
],
[
0.007565999869257212,
0.33956700563430786,
-0.2598179876804352
],
[
0.3739129900932312,
0.24316300451755524,
0.43183401226997375
],
[
1.2240090370178223,
-0.3648580014705658,
-0.5457260012... | [
[
-30.19219398498535,
7.847276210784912,
-1.1324825286865234
],
[
7.847276210784912,
-42.06155014038086,
8.561333656311035
],
[
-1.1324825286865234,
8.561333656311035,
-51.627685546875
]
] | true | null | null | null | null | null | 7.752311 | 1.236302 | null | CO_6655987207855263571680705 | 6655987207855263571680705694303576030614037188497868518294850553612250984084375310476833327005745261468949081519933485158769508679771678487795363487183480 | 6349486359522995498945742144123525055631049678887130542297704713371257362944235293019828614871019166799998348856622359659171207238674023525741094683794887 | [
[
18.49604034423828,
0,
0
],
[
0,
18.49604034423828,
0
],
[
0,
0,
26.307058334350586
]
] | [
[
2.653209924697876,
2.209939956665039,
1.1005500555038452
],
[
15.817139625549316,
6.680300235748291,
17.713329315185547
],
[
15.862339973449707,
15.204139709472656,
3.927489995956421
],
[
1.516469955444336,
11.777239799499512,
17.141529083251953
],
[... | [
true,
true,
true
] | Li160P32S192Si16 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 400 | 4 | 0 | [
0,
0,
0
] | [
"data.004_set.000_82"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1052779815066357231160800 | 10527798150663572311608005592618212942860065880456763909834204307584439187206278410811023575098652960453012828005168821701861352486151595243650576227794969 | 2025-04-16T18:30:08 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -170.651278 | [
[
-0.094695,
-0.095681,
0.04018
],
[
0.037748,
0.09888,
-0.020837
],
[
-0.074237,
-0.119644,
0.008497
],
[
-0.136792,
0.112218,
0.234014
],
[
-0.142745,
-0.062626,
-0.01671
],
[
-0.07662,
-0.029298,
0.140491
],
[
0.0... | [] | null | null | null | null | null | null | 3.079101 | 0.751205 | null | CO_1211737784151503643228802 | 12117377841515036432288021878635165814460462834522011672527101349978813665407566692825489607335121621856225930012874960786870571343411138079092267251105047 | 3989349324399315663533898650725477620022914366498815581880998602362606879411652418966389050939440485871089459520207902917780408998519518103480125826373343 | [
[
8.69608,
0,
0
],
[
0,
8.69608,
0
],
[
0,
0,
12.3685
]
] | [
[
2.11333,
2.35613,
3.61347
],
[
6.34654,
2.07504,
9.88691
],
[
6.73143,
6.30287,
3.65833
],
[
2.39832,
6.65307,
9.7447
],
[
6.71897,
2.33292,
3.5976
],
[
2.41409,
1.97358,
9.80048
],
[
2.08843,
6.38611,
3.61... | [
true,
true,
true
] | Li20P4S24Si2 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.init_set.000_395"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1052844696533937993220671 | 10528446965339379932206718210664669688727223942864041873032153217254762541919288750204843236502138188148426954941931273472645058082462426002664581788005560 | 2025-04-16T21:23:51 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -163.27565 | [
[
1.0410679578781128,
-0.34681999683380127,
0.5323500037193298
],
[
-0.0005179999861866236,
-0.2889469861984253,
0.03657900169491768
],
[
0.5023319721221924,
0.5931509733200073,
-0.0017519999528303742
],
[
0.2659189999103546,
0.1421779990196228,
-0.0092590... | [
[
-8.56528091430664,
-2.0323355197906494,
5.402914047241211
],
[
-2.0323355197906494,
-1.330529808998108,
6.537522792816162
],
[
5.402914047241211,
6.537522792816162,
-13.817763328552246
]
] | true | null | null | null | null | null | 5.715335 | 1.206386 | null | CO_1191432883987043481146413 | 11914328839870434811464136936371718226540654963558351641435362764485430972871873110094438348396441287280146268980380189457432849978568872047552131677206835 | 12074972307977951004499886561348096339220603958999155120511335971195219019424053682720211732091946334609785259380346711204410433290267343628956739075170982 | [
[
9.17752742767334,
0,
0
],
[
0,
9.17752742767334,
0
],
[
0,
0,
13.053266525268555
]
] | [
[
1.9859299659729004,
3.03941011428833,
5.990049839019775
],
[
6.930339813232422,
2.0093801021575928,
12.64348030090332
],
[
6.923019886016846,
6.655749797821045,
2.553920030593872
],
[
0.5899900197982788,
6.926209926605225,
7.412290096282959
],
[
... | [
true,
true,
true
] | Li20P4S24Si2 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.002_set.000_50"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4553919508224324301139587 | 4553919508224324301139587868565511193766500433732724718103241290707200423640792064988633816854656572846072262903929845388124460657745906329165919937656033 | 2025-04-16T17:38:31 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -170.52516 | [
[
-0.039971,
-0.2877,
-0.039562
],
[
0.034712,
0.169572,
-0.121041
],
[
0.060281,
-0.008367,
0.058333
],
[
-0.115014,
-0.016984,
0.000254
],
[
0.097553,
-0.235515,
0.162877
],
[
-0.052411,
-0.057702,
0.088239
],
[
-0... | [] | null | null | null | null | null | null | 3.568215 | 0.865531 | null | CO_1286376239418549540966943 | 12863762394185495409669432129794338962744809536853637003763116843154065411939753349126384256287705722323864330182762189452921980801242901159094222664638081 | 12870988556378514042175518963755408849300864624834301306004283268248222478347640805257440651827886873013300699779656784601253817217769806560625498945403330 | [
[
8.69608,
0,
0
],
[
0,
8.69608,
0
],
[
0,
0,
12.3685
]
] | [
[
1.96813,
2.39383,
3.66677
],
[
6.28454,
1.96988,
9.81006
],
[
6.62913,
6.28183,
3.57536
],
[
2.37065,
6.65971,
9.73924
],
[
6.63318,
2.37776,
3.55954
],
[
2.42367,
1.99565,
9.77746
],
[
2.11574,
6.32635,
3.... | [
true,
true,
true
] | Li20P4S24Si2 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.init_set.000_152"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4556054820763905832764461 | 4556054820763905832764461995559059256200845443771338834655550610522034316146839521128519240396239380427189459280969741517831338573355366419820097396423933 | 2025-04-16T18:44:52 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -170.762613 | [
[
-0.148301,
0.151313,
0.047569
],
[
0.436778,
-0.16524,
0.386498
],
[
-0.06265,
-0.547599,
-0.035349
],
[
0.167866,
-0.01243,
-0.034036
],
[
0.072683,
0.118559,
-0.008465
],
[
-0.075881,
0.074407,
0.145858
],
[
0.08... | [] | null | null | null | null | null | null | 2.905802 | 0.746393 | null | CO_8994273416145272979398548 | 8994273416145272979398548844177079546515776997970820379597175726909602941366075763947769442871367248138951914238666772471507034600106882617220065971992090 | 10376138954479775174130503041350322288865624290940617829254712128565588850959459336610877822131219994111605444741351701546000401644801400157736518926443049 | [
[
8.69608,
0,
0
],
[
0,
8.69608,
0
],
[
0,
0,
12.3685
]
] | [
[
2.03239,
2.32519,
3.56875
],
[
6.30546,
2.08466,
9.75807
],
[
6.63847,
6.37142,
3.57205
],
[
2.32846,
6.60398,
9.8606
],
[
6.59699,
2.32913,
3.60408
],
[
2.38361,
2.0218,
9.74201
],
[
2.04705,
6.40308,
3.61... | [
true,
true,
true
] | Li20P4S24Si2 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.init_set.000_281"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4562166685624910663102427 | 4562166685624910663102427796072227795870062123233423418521216936486672211453078467393235630196059543889391789631700606062139610391540760579893609301703324 | 2025-04-16T16:25:53 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -1,288.861572 | [
[
0.00624299980700016,
-0.2528479993343353,
0.23888899385929108
],
[
0.19821099936962128,
0.15148800611495972,
-0.02942500077188015
],
[
-0.3318699896335602,
0.6314749717712402,
-0.511089026927948
],
[
0.13697899878025055,
0.5117120146751404,
-1.0044560432... | [
[
-28.914932250976562,
9.313241958618164,
-5.1654534339904785
],
[
9.313241958618164,
-42.33776092529297,
6.820950508117676
],
[
-5.1654534339904785,
6.820950508117676,
-31.19112205505371
]
] | true | null | null | null | null | null | 4.944521 | 1.254682 | null | CO_2254417703006415708757756 | 2254417703006415708757756702519994276043755017446876004832616606641539014266303586669040709939480367008999552345871644237300244115315211867381812312093284 | 9126617543374988743684540532710744166908953568012776493941139897387158920907182095718694967100967032200748484548517284562982738710110289309229072040153364 | [
[
18.478710174560547,
0,
0
],
[
0,
18.478710174560547,
0
],
[
0,
0,
26.282371520996094
]
] | [
[
2.589740037918091,
6.663129806518555,
2.6064400672912598
],
[
11.554380416870117,
5.994490146636963,
9.28384017944336
],
[
12.572979927062988,
13.521679878234863,
6.0419697761535645
],
[
14.015680313110352,
14.562379837036133,
0.6304399967193604
],
[... | [
true,
true,
true
] | Li160P32S192Si16 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 400 | 4 | 0 | [
0,
0,
0
] | [
"data.007_set.000_99"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4546404992430055902282971 | 4546404992430055902282971207124046173211291309912371481130160211533108129314660403510386139747341826106007093819332472590174879269365745860931880328128541 | 2025-04-16T21:30:02 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -169.024277 | [
[
-0.10231299698352814,
0.09688899666070938,
-0.08648999780416489
],
[
0.3534170091152191,
-0.1975719928741455,
-0.0525129996240139
],
[
0.05794699862599373,
-0.28676700592041016,
0.22097499668598175
],
[
0.9891129732131958,
-0.19669899344444275,
0.1507470... | [
[
4.66649055480957,
-2.0204379558563232,
2.792755126953125
],
[
-2.0204379558563232,
5.8523359298706055,
3.534111976623535
],
[
2.792755126953125,
3.534111976623535,
6.378386497497559
]
] | true | null | null | null | null | null | 2.354855 | 0.814211 | null | CO_3891780568707837242512122 | 3891780568707837242512122398514112037938010646829704976696978603150008879734091232103159610961237260657820921571584886772831564821281024842122317856059061 | 2057653554122699631327707413432776239161715453704172078033833289562622308104257021877775758642018170370449354125931971844874288221971818088982852863266575 | [
[
8.736544609069824,
0,
0
],
[
0,
8.736544609069824,
0
],
[
0,
0,
12.42603588104248
]
] | [
[
2.751070022583008,
1.9837000370025635,
3.685189962387085
],
[
6.35860013961792,
2.505160093307495,
9.629659652709961
],
[
6.517739772796631,
6.52977991104126,
3.7868399620056152
],
[
2.125770092010498,
6.906429767608643,
9.630809783935547
],
[
7.... | [
true,
true,
true
] | Li20P4S24Si2 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.000_set.000_24"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4533338088242603373696795 | 4533338088242603373696795831021255756707322651642984939894837810141713038293285211244114128316620255024496837937237553820305943582491295865138623980351001 | 2025-04-16T17:54:22 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -1,294.537109 | [
[
0.13233999907970428,
0.150409996509552,
0.32735100388526917
],
[
0.026616999879479408,
0.14436399936676025,
0.40099599957466125
],
[
-0.2723439931869507,
0.2916249930858612,
0.4966450035572052
],
[
-0.7578819990158081,
-0.7747340202331543,
-0.40279299020... | [
[
-53.50749969482422,
5.66554069519043,
28.197694778442383
],
[
5.66554069519043,
-27.735078811645508,
-7.912143230438232
],
[
28.197694778442383,
-7.912143230438232,
-61.38124465942383
]
] | true | null | null | null | null | null | 6.77349 | 1.188999 | null | CO_8113981701222500211021310 | 8113981701222500211021310457661678078634367028579355805028488581442069359093742771304223691309014396021640980538622065065799039118854788183469423745574257 | 3403286175144922304012780282344347966526350708642915879329598061182614090952603356827428121542136620492527636783554692136196983452979923023501325573420381 | [
[
18.657304763793945,
0,
0
],
[
0,
18.657304763793945,
0
],
[
0,
0,
26.536388397216797
]
] | [
[
6.001229763031006,
0.7939299941062927,
10.008190155029297
],
[
17.200170516967773,
15.514769554138184,
16.596010208129883
],
[
11.741769790649414,
13.556170463562012,
21.946109771728516
],
[
0.0480399988591671,
18.143470764160156,
20.492610931396484
],... | [
true,
true,
true
] | Li160P32S192Si16 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 400 | 4 | 0 | [
0,
0,
0
] | [
"data.007_set.000_108"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1055855869976138820105829 | 1055855869976138820105829650421282654383194995267562494088254021988990207762314320416206555266806960176602161378127897581250748942461219194086669149080729 | 2025-04-16T21:51:00 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -170.885277 | [
[
-0.157826,
-0.117969,
0.132586
],
[
-0.247604,
-0.103501,
-0.041515
],
[
0.154303,
0.122063,
0.029812
],
[
-0.164313,
0.166861,
0.101041
],
[
-0.092936,
0.047068,
-0.216084
],
[
-0.181691,
-0.045614,
0.114825
],
[
... | [] | null | null | null | null | null | null | 2.952868 | 0.649299 | null | CO_8230817589256481120102952 | 8230817589256481120102952679427985752139723146821917220977693548275934250748966978742410974060561606948269503924307032244104203046511394196163307696583727 | 3103959979037822587360418369145242571295597848269797764758654950160954783910507155706857974979215205864471235591746932574369553170690831236856172039014814 | [
[
8.69608,
0,
0
],
[
0,
8.69608,
0
],
[
0,
0,
12.3685
]
] | [
[
2.11681,
2.38016,
3.63607
],
[
6.36312,
2.08689,
9.87026
],
[
6.58835,
6.34376,
3.60088
],
[
2.37994,
6.58036,
9.83251
],
[
6.64174,
2.39781,
3.70798
],
[
2.41795,
2.0114,
9.76094
],
[
2.09209,
6.36867,
3.6... | [
true,
true,
true
] | Li20P4S24Si2 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.init_set.000_495"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1055897938693380717746003 | 1055897938693380717746003141497935422312015537800442657445453679696161735337224863575630366084481471037469029084082504637175564496888169645310856037566446 | 2025-04-16T16:29:45 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -162.559189 | [
[
-0.31766098737716675,
-0.37971198558807373,
0.43987300992012024
],
[
0.1353600025177002,
0.3273859918117523,
-0.7265740036964417
],
[
-0.3465679883956909,
-0.179407000541687,
0.0156289990991354
],
[
-0.13245299458503723,
0.5912820100784302,
-0.1669940054... | [
[
3.132892370223999,
-2.0659782886505127,
-10.830324172973633
],
[
-2.0659782886505127,
-7.065361022949219,
-2.4063923358917236
],
[
-10.830324172973633,
-2.4063923358917236,
-2.7862625122070312
]
] | true | null | null | null | null | null | 3.695675 | 1.365267 | null | CO_4837605120096182654425169 | 4837605120096182654425169613702144869089520051223800045886601458773573927619521398251598085066807443878444944812455101549692481072171917244678054316260140 | 10003496147425211563484729172524825737621696993509375684525586085039975712126041436637631095922851121693714304736627370751639654627511046454842798919439412 | [
[
9.036124229431152,
0,
0
],
[
0,
9.036124229431152,
0
],
[
0,
0,
12.852147102355957
]
] | [
[
2.9131600856781006,
2.6164300441741943,
7.468470096588135
],
[
5.276500225067139,
1.106220006942749,
10.467920303344727
],
[
7.379680156707764,
6.5984601974487305,
3.349940061569214
],
[
2.6120500564575195,
7.172060012817383,
9.738849639892578
],
[
... | [
true,
true,
true
] | Li20P4S24Si2 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.001_set.000_30"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1055582952244787996764475 | 10555829522447879967644755207594146596504671333040961681302349054716656777924366389474492042407972827345240628271635770494813902748184021558333798546123071 | 2025-04-16T16:50:09 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -171.330632 | [
[
0.017162,
-0.009052,
0.043575
],
[
-0.028128,
-0.079701,
-0.013081
],
[
0.034899,
0.052045,
0.125131
],
[
-0.009282,
-0.003107,
0.008945
],
[
-0.029962,
-0.089018,
-0.052024
],
[
-0.130458,
0.021517,
0.110692
],
[
... | [] | null | null | null | null | null | null | 1.763491 | 0.4928 | null | CO_1067785160113753498982087 | 10677851601137534989820875946171392429607431742075413539200040670908941802961145058930098521391838368347194943760023067333535259118478268449570072080694574 | 2491834446332301030774784032449130738913891820559973883148293617361039452537424663234236582221235172066697686453875930659502943806594610495651917493875298 | [
[
8.696079,
0,
0
],
[
0,
8.696079,
0
],
[
0,
0,
12.368481
]
] | [
[
2.06208,
2.32642,
3.63084
],
[
6.33669,
2.01676,
9.77495
],
[
6.69443,
6.29981,
3.61239
],
[
2.33239,
6.62673,
9.8287
],
[
6.70191,
2.38235,
3.65649
],
[
2.41302,
2.01372,
9.81133
],
[
2.03604,
6.29562,
3.5... | [
true,
true,
true
] | Li20P4S24Si2 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.init_set.000_59"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1054471581364531618604214 | 10544715813645316186042149506573238335014483019240266377161550093652021977310250710722339617653924276662821589661662577254621965610018383025500338176316696 | 2025-04-16T17:20:23 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -170.388088 | [
[
0.01977,
-0.125477,
0.105012
],
[
0.421603,
-0.030393,
0.18453
],
[
0.101598,
0.076312,
0.004584
],
[
-0.252773,
-0.053185,
0.016067
],
[
-0.149674,
-0.110022,
0.046226
],
[
-0.31933,
-0.06135,
0.088962
],
[
0.0537... | [] | null | null | null | null | null | null | 3.107955 | 0.879297 | null | CO_1335644256054346941176735 | 13356442560543469411767352914573583521437110615980415012806452162776476516599336553068756462077753596312458495452997568929971079500922292991490771870956316 | 11248935970240642469862362561207039077389117489410436345075666082361290749849510235284726355491857634463146287238645602856262067536591418925359610145664464 | [
[
8.69608,
0,
0
],
[
0,
8.69608,
0
],
[
0,
0,
12.3685
]
] | [
[
2.10874,
2.33412,
3.62769
],
[
6.26334,
1.99091,
9.80295
],
[
6.61804,
6.26932,
3.59615
],
[
2.42706,
6.70999,
9.79744
],
[
6.73754,
2.35921,
3.64241
],
[
2.43243,
1.99085,
9.80196
],
[
1.98444,
6.3659,
3.5... | [
true,
true,
true
] | Li20P4S24Si2 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.init_set.000_510"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1016646946715524063137850 | 10166469467155240631378506226289654510190543254416021775328463631350204328117550634760081591948334409825518873233326468266166910470245858335796308909053031 | 2025-04-16T21:43:25 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -160.623001 | [
[
-0.2733539938926697,
0.27123498916625977,
0.21480299532413483
],
[
-0.37964800000190735,
-0.11687300354242325,
0.2731019854545593
],
[
-0.07744300365447998,
0.45364001393318176,
0.9882509708404541
],
[
0.2000889927148819,
-1.663957953453064,
0.4786430001... | [
[
-7.79548978805542,
-3.1099159717559814,
3.4903926849365234
],
[
-3.1099159717559814,
0.9219252467155457,
2.4736368656158447
],
[
3.4903926849365234,
2.4736368656158447,
9.26200008392334
]
] | true | null | null | null | null | null | 5.469235 | 1.356232 | null | CO_1272144625526738577402335 | 12721446255267385774023352987860528759764966682153189358151781657765121748186297346919973130947858143211494789093780050988906631047723270608831749868841456 | 3013864556914411082758400383264695333474538502700039585936755503536923721393794190883659266488214294268478383509813140683161632526218538564193909594810884 | [
[
8.907231330871582,
0,
0
],
[
0,
8.907231330871582,
0
],
[
0,
0,
12.668822288513184
]
] | [
[
0.11851999908685684,
4.8167901039123535,
2.1359100341796875
],
[
2.647059917449951,
6.837100028991699,
10.303759574890137
],
[
4.458390235900879,
3.8234798908233643,
12.229860305786133
],
[
5.736480236053467,
6.264900207519531,
10.379560470581055
],
... | [
true,
true,
true
] | Li20P4S24Si2 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.003_set.000_59"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1016529164208954308300496 | 10165291642089543083004966198293428250556870479726683707738633415412617831632916734845599155392611529687055799074600884411785822836012998182655853951664911 | 2025-04-16T15:14:06 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -171.344815 | [
[
0.091788,
0.37324,
-0.086809
],
[
-0.172709,
-0.026033,
-0.021202
],
[
-0.074287,
-0.195433,
-0.11447
],
[
0.325186,
-0.127441,
-0.058399
],
[
-0.058465,
0.356661,
-0.029027
],
[
0.189788,
0.024995,
0.019081
],
[
0... | [] | null | null | null | null | null | null | 1.765779 | 0.504582 | null | CO_9034877577751648058153199 | 9034877577751648058153199168049954622090756690599275143393817290332466684328297402875426121912278346144926327150112619360560619210061503027919634192127535 | 8563447909740775919815376360901292142151491412948589865851547337190867107897338969255158496764934023477139433629242998252466702326368887864789085981445973 | [
[
8.696079,
0,
0
],
[
0,
8.696079,
0
],
[
0,
0,
12.368481
]
] | [
[
1.9979,
2.34647,
3.61531
],
[
6.36738,
2.0252,
9.79351
],
[
6.64049,
6.37059,
3.6204
],
[
2.32922,
6.68774,
9.82135
],
[
6.68655,
2.33423,
3.6137
],
[
2.33898,
2.05036,
9.78198
],
[
2.06572,
6.33802,
3.5953... | [
true,
true,
true
] | Li20P4S24Si2 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.init_set.000_442"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1016076063512668682803798 | 10160760635126686828037980597904836993999841553531136981464751299179495838724267250848224403771999306542742911273756713287430760079477772732254375506100569 | 2025-04-16T15:40:09 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -161.801453 | [
[
-0.759850025177002,
0.13686999678611755,
0.028277000412344933
],
[
0.3820219933986664,
-0.22716300189495087,
-0.3768230080604553
],
[
0.07757300138473511,
0.0899759978055954,
0.26736199855804443
],
[
-0.33707499504089355,
-1.031283974647522,
-0.648213982... | [
[
-1.8555643558502197,
2.191321611404419,
4.348029613494873
],
[
2.191321611404419,
-0.8133148550987244,
0.11047965288162231
],
[
4.348029613494873,
0.11047965288162231,
4.565183639526367
]
] | true | null | null | null | null | null | 4.861266 | 1.446544 | null | CO_9890118281439497097271204 | 9890118281439497097271204231158534938476407558750577419709353519057784712733529189748849972071365734922724417586495531391261008281749204540524597491878291 | 11097762738861329442365926536986735643135564518196458834246788607891298911300588422112007282399799266525973342526452648156042125475234169638894235611835427 | [
[
9.126025199890137,
0,
0
],
[
0,
9.126025199890137,
0
],
[
0,
0,
12.979996681213379
]
] | [
[
4.914460182189941,
2.2761199474334717,
12.16156005859375
],
[
7.52016019821167,
7.6851301193237305,
0.22940999269485474
],
[
7.760109901428223,
4.4226298332214355,
4.168389797210693
],
[
8.662210464477539,
5.321969985961914,
9.954839706420898
],
[
... | [
true,
true,
true
] | Li20P4S24Si2 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.003_set.000_157"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4584377928545131809451927 | 4584377928545131809451927755537850004214105358373792082809999261029641003091117325644022740429201870785682402579955896024637980944541509660681177242046014 | 2025-04-16T21:27:46 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -171.407035 | [
[
0.104588,
0.253995,
-0.100837
],
[
-0.064775,
0.160081,
-0.041695
],
[
-0.040413,
-0.003898,
0.129376
],
[
0.152628,
0.033032,
-0.026114
],
[
0.008343,
-0.03762,
-0.040207
],
[
-0.042761,
0.044091,
-0.067689
],
[
0... | [] | null | null | null | null | null | null | 1.69711 | 0.444769 | null | CO_1524628565537511825131365 | 1524628565537511825131365266734003077929395468350968561715398691403593548975776883688728697512312666757473501587868181186244341737811105589679933992597086 | 1920210815782072354164954445442895599320428340493955638846842949668740250217199483152292123576892321453309419258971192014878904192564153619923888431446103 | [
[
8.696079,
0,
0
],
[
0,
8.696079,
0
],
[
0,
0,
12.368481
]
] | [
[
2.02817,
2.33684,
3.59855
],
[
6.35678,
1.99788,
9.81986
],
[
6.6542,
6.36043,
3.59871
],
[
2.33344,
6.62452,
9.82389
],
[
6.69762,
2.39036,
3.61155
],
[
2.39567,
2.02483,
9.86008
],
[
1.99681,
6.32679,
3.6... | [
true,
true,
true
] | Li20P4S24Si2 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.init_set.000_496"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4595455980311334833442044 | 4595455980311334833442044837764547308229729523433722230726990246861118995180639913681102286385866945150424910258520094912526799542811709302291512806335220 | 2025-04-16T17:47:41 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -170.209106 | [
[
0.3323040008544922,
0.2598010003566742,
-0.4877359867095947
],
[
-0.011478999629616737,
0.07659900188446045,
0.053415000438690186
],
[
0.16332800686359406,
0.017830999568104744,
-0.05422599986195564
],
[
0.381756991147995,
-0.0729689970612526,
-0.1055840... | [
[
-3.187199592590332,
-2.7459218502044678,
0.9531606435775757
],
[
-2.7459218502044678,
-1.9152905941009521,
3.7941226959228516
],
[
0.9531606435775757,
3.7941226959228516,
-1.2333179712295532
]
] | true | null | null | null | null | null | 2.213989 | 0.64089 | null | CO_9938420353889693379434743 | 993842035388969337943474302729331753778862387661952966172148812853431500973526904873390502081558689652829675608558315586351588053785530854829769442004090 | 11754285778861943887036634021040780059222469370968215272184555506356987727346062140817856613586388985942389704528013709919919885159911679704354138166155602 | [
[
8.863459587097168,
0,
0
],
[
0,
8.863459587097168,
0
],
[
0,
0,
12.606565475463867
]
] | [
[
2.2802600860595703,
2.318589925765991,
4.2168498039245605
],
[
6.891369819641113,
3.0796101093292236,
9.363710403442383
],
[
5.563610076904297,
6.937029838562012,
3.373029947280884
],
[
2.4553699493408203,
7.549009799957275,
9.403420448303223
],
[
... | [
true,
true,
true
] | Li20P4S24Si2 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.000_set.000_298"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4571068921518104198351108 | 4571068921518104198351108329107275825546165245188364011986499519161403093967092321015992931044931029050748877303928543000093198388378746621789482919475834 | 2025-04-16T18:57:59 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -170.353325 | [
[
0.059604,
0.27509,
-0.042453
],
[
0.129326,
-0.059903,
0.005798
],
[
-0.053901,
0.228931,
0.028268
],
[
-0.314561,
0.225764,
0.035004
],
[
0.008526,
0.102091,
-0.130779
],
[
-0.433883,
-0.257606,
-0.068958
],
[
0.1... | [] | null | null | null | null | null | null | 3.109206 | 0.919509 | null | CO_1202336782630163295870785 | 12023367826301632958707857035472341545778658296149801312186856491950772438792019294364097391764571414730038056714185730411680161626453217918174029367008357 | 12788273224857376060135320157008297249595437715469447986643578692931553233855146700657711786682106869504961892171364213005172237916496121870046468590747115 | [
[
8.69608,
0,
0
],
[
0,
8.69608,
0
],
[
0,
0,
12.3685
]
] | [
[
2.00583,
2.34529,
3.5657
],
[
6.26254,
2.07029,
9.78377
],
[
6.68869,
6.26523,
3.67697
],
[
2.43972,
6.69362,
9.80249
],
[
6.63851,
2.30642,
3.67952
],
[
2.43259,
2.05036,
9.86706
],
[
1.97859,
6.37866,
3.6... | [
true,
true,
true
] | Li20P4S24Si2 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.init_set.000_597"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4569942050125983788597388 | 4569942050125983788597388696926453395189172516529085461271527917429066028308367324961536265791339827555965050113700543453921850798919837315166403059735121 | 2025-04-16T21:30:02 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -161.297516 | [
[
-0.336557000875473,
0.26511698961257935,
-0.2698099911212921
],
[
-0.6071419715881348,
-0.5090680122375488,
0.2289610058069229
],
[
-0.2534320056438446,
-0.08086799830198288,
0.14618700742721558
],
[
0.3649280071258545,
0.4024670124053955,
0.280032992362... | [
[
7.013493061065674,
-7.007755756378174,
-2.2973697185516357
],
[
-7.007755756378174,
0.9411485195159912,
-8.25847053527832
],
[
-2.2973697185516357,
-8.25847053527832,
0.38664641976356506
]
] | true | null | null | null | null | null | 5.72641 | 1.370017 | null | CO_8368831326397856386272183 | 8368831326397856386272183252890350108242382335213718481043914772410006165958935238152116302660312795597661876378064798989655990919339712338920941888458807 | 3664194979093675297112237687743097416372228816512525478961516979138322465117616020248690273306124480433932153160713885586456781855684181301656547928263147 | [
[
9.091628074645996,
0,
0
],
[
0,
9.091628074645996,
0
],
[
0,
0,
12.93109130859375
]
] | [
[
2.162719964981079,
6.7519001960754395,
3.740910053253174
],
[
7.845170021057129,
2.7171099185943604,
9.504980087280273
],
[
6.332580089569092,
6.417419910430908,
0.3204599916934967
],
[
3.960479974746704,
9.077569961547852,
10.11143970489502
],
[
... | [
true,
true,
true
] | Li20P4S24Si2 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.003_set.000_34"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4557809075758511620759427 | 455780907575851162075942792922520050842889960483022507078874964645396624602693361616855487615919970459031922578550966603145010862421014466407272078545397 | 2025-04-16T15:18:29 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -171.413572 | [
[
-0.007968,
-0.255863,
0.192408
],
[
-0.245858,
0.076051,
0.011872
],
[
-0.043033,
-0.252195,
-0.091317
],
[
0.12157,
-0.099004,
-0.109068
],
[
-0.114347,
0.11003,
-0.013632
],
[
0.035065,
0.059812,
-0.033719
],
[
-... | [] | null | null | null | null | null | null | 1.343949 | 0.440011 | null | CO_7570847501530157070644605 | 7570847501530157070644605738403625137712764498088111884066804658891646807025183495569908660164973137831898661441617393807951549991174926205304281336612449 | 7756400429452498279706441377150258526203244779551529996001415314040287907256368368509168274175504261059457956205348664077081849338630225657121212242788223 | [
[
8.696079,
0,
0
],
[
0,
8.696079,
0
],
[
0,
0,
12.368481
]
] | [
[
2.02283,
2.38789,
3.59077
],
[
6.35519,
1.99858,
9.80702
],
[
6.68495,
6.36399,
3.65458
],
[
2.3345,
6.67568,
9.85026
],
[
6.68722,
2.33391,
3.65481
],
[
2.33351,
2.0285,
9.78599
],
[
2.03411,
6.28386,
3.60... | [
true,
true,
true
] | Li20P4S24Si2 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.init_set.000_49"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4567260976322243593812813 | 4567260976322243593812813298127369364686392586824631170700785017533552892803952408190102617839483669781390731741093421814578176936326046419536870680842896 | 2025-04-16T21:13:01 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -164.047913 | [
[
0.3407140076160431,
0.18555499613285065,
-0.1023619994521141
],
[
-0.37977299094200134,
0.08889900147914886,
-0.8089560270309448
],
[
0.36371898651123047,
0.175477996468544,
1.0812480449676514
],
[
-0.654075026512146,
0.2761920094490051,
0.14466699957847... | [
[
-1.192444920539856,
-3.5681533813476562,
-8.003429412841797
],
[
-3.5681533813476562,
-11.137622833251953,
1.9838684797286987
],
[
-8.003429412841797,
1.9838684797286987,
-8.089702606201172
]
] | true | null | null | null | null | null | 2.502544 | 1.125261 | null | CO_9408506608557119026159027 | 9408506608557119026159027328509956403474954355823399653118885787979971380961432561942943650997194124977150241132754114484818986637155018412590604777480007 | 10707592335338696779054465365289480114302359987257901632225070682508939574673194910167407321773081734222446402435577270133927970339651021736350294743131614 | [
[
9.0571928024292,
0,
0
],
[
0,
9.0571928024292,
0
],
[
0,
0,
12.882113456726074
]
] | [
[
2.634589910507202,
2.1454501152038574,
3.4331600666046143
],
[
6.549499988555908,
1.9724899530410767,
10.577010154724121
],
[
5.847780227661133,
7.194439888000488,
2.6042399406433105
],
[
2.2943100929260254,
7.474070072174072,
9.664870262145996
],
[
... | [
true,
true,
true
] | Li20P4S24Si2 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.001_set.000_120"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1057969991477141135927013 | 10579699914771411359270134619772969206004918393323142572879190908340526118237963642856451760802509335926081451737288913837218382271902794965831903895640356 | 2025-04-16T15:45:59 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -162.32428 | [
[
0.14040499925613403,
-0.18969599902629852,
-0.6010169982910156
],
[
0.15008600056171417,
0.28373101353645325,
0.20340900123119354
],
[
-0.6045680046081543,
-0.4226900041103363,
-0.6923090219497681
],
[
0.22994300723075867,
-0.4983440041542053,
0.29115000... | [
[
-20.528446197509766,
-3.242607355117798,
-1.8720779418945312
],
[
-3.242607355117798,
-2.4213027954101562,
9.08745002746582
],
[
-1.8720779418945312,
9.08745002746582,
-4.9416422843933105
]
] | true | null | null | null | null | null | 4.347609 | 1.221492 | null | CO_1080010553045791573906980 | 1080010553045791573906980284203171675314927013524246866282584501393442069518888115339444150380144477607219008175298657641856262601552350506289807733101998 | 8901387803668510629061230496431040590872242322176064248699354174120371634255019074649206490231686602310295297442698987217626944963038265905309074926988537 | [
[
9.137251853942871,
0,
0
],
[
0,
9.137251853942871,
0
],
[
0,
0,
12.995964050292969
]
] | [
[
2.190809965133667,
3.124840021133423,
4.210179805755615
],
[
6.816530227661133,
2.6367099285125732,
9.814200401306152
],
[
7.563529968261719,
6.539599895477295,
9.055060386657715
],
[
2.684109926223755,
7.530700206756592,
9.731639862060547
],
[
6... | [
true,
true,
true
] | Li20P4S24Si2 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.001_set.000_210"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1057436276628731491101488 | 10574362766287314911014884309389055375559286963183536172043956372248461297588460374413806840880231696963852233979534085237182493889023806782062534883198640 | 2025-04-16T18:24:27 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -161.714645 | [
[
-0.08430299907922745,
0.9424980282783508,
0.2775140106678009
],
[
-0.20101100206375122,
-0.03259599953889847,
0.9193609952926636
],
[
0.6857320070266724,
-0.18816399574279785,
-0.8590649962425232
],
[
-0.1780170053243637,
-0.07301899790763855,
-0.2303130... | [
[
-12.826878547668457,
1.3880395889282227,
-9.461467742919922
],
[
1.3880395889282227,
-13.60079574584961,
1.9841973781585693
],
[
-9.461467742919922,
1.9841973781585693,
-8.063447952270508
]
] | true | null | null | null | null | null | 3.797646 | 1.284413 | null | CO_6573015889962365779884384 | 6573015889962365779884384044562915267534713684774404852806909996642317384232355715338506438837205913202037385523693608218394735329714592645604135553323532 | 6976771175050904891159993218659247895786404009442573127924488781085786136441978378554433069560554481894854480759077662264088767252931529930431536838838389 | [
[
9.155353546142578,
0,
0
],
[
0,
9.155353546142578,
0
],
[
0,
0,
13.021728515625
]
] | [
[
2.042490005493164,
2.16264009475708,
4.792119979858398
],
[
6.899980068206787,
3.2002201080322266,
6.312530040740967
],
[
4.065780162811279,
5.241720199584961,
1.5867999792099
],
[
6.747379779815674,
6.600210189819336,
10.348310470581055
],
[
7.4... | [
true,
true,
true
] | Li20P4S24Si2 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.002_set.000_267"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1018124884056014795244490 | 1018124884056014795244490144806411557400168040564377316786883707994135401051571893478218115845164031325605607365569544965427369899666285536508194697455613 | 2025-04-16T21:57:13 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -160.589401 | [
[
-0.10566399991512299,
0.34919700026512146,
0.8010619878768921
],
[
-0.16147500276565552,
-0.4465219974517822,
0.31835100054740906
],
[
-1.5648319721221924,
0.09603899717330933,
-0.8302819728851318
],
[
0.05834599956870079,
-0.22437599301338196,
0.0012570... | [
[
-4.898927688598633,
1.9169389009475708,
-3.476090908050537
],
[
1.9169389009475708,
4.222146511077881,
3.931891441345215
],
[
-3.476090908050537,
3.931891441345215,
3.304166078567505
]
] | true | null | null | null | null | null | 4.457873 | 1.496442 | null | CO_8417568162968850077308572 | 8417568162968850077308572442919380698852141738899713727988285245090016556351938262431721696955960880842510851957595801361291893172940945840817624243777469 | 7952367539135565718646879607516483595785956360754559860925414992996487650399463828923471305091918201082901932521002074148229666668023868025607852063083597 | [
[
9.03598690032959,
0,
0
],
[
0,
9.03598690032959,
0
],
[
0,
0,
12.851934432983398
]
] | [
[
3.7817699909210205,
7.4572601318359375,
2.4823100566864014
],
[
2.1185500621795654,
2.5072500705718994,
9.941699981689453
],
[
7.423759937286377,
6.653279781341553,
3.9605600833892822
],
[
1.4488199949264526,
6.083940029144287,
9.126310348510742
],
[... | [
true,
true,
true
] | Li20P4S24Si2 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.002_set.000_153"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1056329121639157611993594 | 10563291216391576119935941554003547603247294175818856194008010368164521413940178918856031555671459185088858478145746174321008844872426348153266128283698101 | 2025-04-16T18:45:49 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -170.228867 | [
[
0.03488999977707863,
-0.1569799929857254,
0.005506000015884638
],
[
0.41594699025154114,
-0.10769400000572205,
-0.08880800008773804
],
[
-0.25177299976348877,
0.240775004029274,
0.45931199193000793
],
[
0.1119220033288002,
0.021995000541210175,
-0.376949... | [
[
6.439183235168457,
-2.2803401947021484,
-0.27756816148757935
],
[
-2.2803401947021484,
1.8273128271102905,
1.3772108554840088
],
[
-0.27756816148757935,
1.3772108554840088,
0.10495181381702423
]
] | true | null | null | null | null | null | 1.977105 | 0.633333 | null | CO_6526468161544882097186066 | 6526468161544882097186066976958721383096317339861156056319219089304467265070935846067301310861099647308983772024471421461115645016778551417754810297443440 | 12242083110630742705541509799625428389076437887737063001968710775918855885051590233723427564601506778778574639879648845199612025666019086607954705088539926 | [
[
8.719882011413574,
0,
0
],
[
0,
8.719882011413574,
0
],
[
0,
0,
12.402335166931152
]
] | [
[
2.1997599601745605,
2.240180015563965,
3.4835801124572754
],
[
6.321670055389404,
2.4865100383758545,
9.836429595947266
],
[
6.714739799499512,
6.6357197761535645,
2.132159948348999
],
[
2.3879499435424805,
6.679999828338623,
10.246129989624023
],
[
... | [
true,
true,
true
] | Li20P4S24Si2 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.000_set.000_206"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1017855753910669467907686 | 10178557539106694679076864814743193670165837836987288941183981303060128528867309753282651491963385129488947222453723110619838642633246898007254372557532970 | 2025-04-16T21:09:01 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -1,297.392578 | [
[
-1.061048984527588,
0.8193809986114502,
0.9271600246429443
],
[
-0.6933799982070923,
-1.0690549612045288,
0.3457399904727936
],
[
0.6148769855499268,
-0.12293300032615662,
0.3846699893474579
],
[
0.5586559772491455,
0.21030999720096588,
-0.19820499420166... | [
[
-36.22097396850586,
-1.0645865201950073,
7.710987091064453
],
[
-1.0645865201950073,
-7.639477729797363,
4.387705326080322
],
[
7.710987091064453,
4.387705326080322,
-48.844234466552734
]
] | true | null | null | null | null | null | 5.656885 | 1.24758 | null | CO_9310460655657246862059805 | 9310460655657246862059805678977965746659777339633222185908123753695744417018272786599044988687887433126576987585608216251802042248709108572214905186910774 | 2068340784673515684628316224809101195427284937606715136097852431854237179392070499126734242465470341567245096319974273061448540711065817587111743227601672 | [
[
18.30185317993164,
0,
0
],
[
0,
18.30185317993164,
0
],
[
0,
0,
26.030826568603516
]
] | [
[
17.55175018310547,
3.5703399181365967,
2.469089984893799
],
[
2.813620090484619,
4.297430038452148,
18.70532989501953
],
[
1.6977299451828003,
12.10254955291748,
3.7400898933410645
],
[
3.210089921951294,
10.209099769592285,
15.887029647827148
],
[
... | [
true,
true,
true
] | Li160P32S192Si16 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 400 | 4 | 0 | [
0,
0,
0
] | [
"data.005_set.000_35"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1056996591606743821060695 | 10569965916067438210606958684143017954239710951190902293321431506910442309430312022473107046861156956675885251336852864426103733716786226128463157820379604 | 2025-04-16T21:27:46 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -159.67601 | [
[
-0.3269140124320984,
0.054777998477220535,
-0.1197580024600029
],
[
0.42175400257110596,
-0.16083300113677979,
-0.8500639796257019
],
[
0.1419460028409958,
0.21059100329875946,
0.027785999700427055
],
[
-0.034217000007629395,
-0.5326150059700012,
0.24418... | [
[
-21.22576332092285,
7.151668548583984,
-9.259410858154297
],
[
7.151668548583984,
-1.732377529144287,
0.517691969871521
],
[
-9.259410858154297,
0.517691969871521,
-11.81480884552002
]
] | true | null | null | null | null | null | 3.319352 | 1.310012 | null | CO_8403376870358337407578417 | 8403376870358337407578417996544222284557607678939392052574171151464846945868584662496210014706125252770130209479862337657270986495345283020741211462927890 | 13050581831665170054895270155849569015632388394011179693785415804473605252789133969055023473266977825642213551755530017067667059054527876660623789641449740 | [
[
9.232752799987793,
0,
0
],
[
0,
9.232752799987793,
0
],
[
0,
0,
13.131813049316406
]
] | [
[
6.419950008392334,
7.791530132293701,
4.76177978515625
],
[
7.963709831237793,
3.1619598865509033,
10.24977970123291
],
[
1.009529948234558,
8.065190315246582,
12.905759811401367
],
[
2.0864200592041016,
6.52193021774292,
8.884340286254883
],
[
7... | [
true,
true,
true
] | Li20P4S24Si2 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.003_set.000_190"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1056901942887833681854197 | 10569019428878336818541970624062452882435857067679721080901384136086456389294494033286225439591919381132067420081924315216356151146188886669561572221243716 | 2025-04-16T21:21:56 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -171.39524 | [
[
-0.055518,
-0.045374,
-0.055017
],
[
-0.107082,
0.061877,
0.092731
],
[
0.113573,
0.117274,
0.092125
],
[
-0.028504,
0.030441,
-0.123408
],
[
-0.013095,
0.180784,
0.01607
],
[
-0.170416,
-0.032979,
-0.011331
],
[
0... | [] | null | null | null | null | null | null | 1.50803 | 0.454828 | null | CO_1036652050181708892012355 | 10366520501817088920123551994046635318851705510906901798375080569802284159102437936940354102663840395220185277197077911290945407704824147834800966170237056 | 7952250889610090500165419330949156164850287500729074500565063938988787787655184228523868312196203461783242184987831211061881869336745557744314810759346090 | [
[
8.696079,
0,
0
],
[
0,
8.696079,
0
],
[
0,
0,
12.368481
]
] | [
[
2.08142,
2.36561,
3.65856
],
[
6.34619,
2.01252,
9.78076
],
[
6.6165,
6.31724,
3.60952
],
[
2.37245,
6.64345,
9.86682
],
[
6.6474,
2.32264,
3.62257
],
[
2.409,
2.06852,
9.81855
],
[
2.00039,
6.30214,
3.6118... | [
true,
true,
true
] | Li20P4S24Si2 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.init_set.000_595"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1056768634159027096565101 | 10567686341590270965651018110833201388613436283470656412889527998157985981250100356249654247715797713981374003549765321445163883993753474975235795448491040 | 2025-04-16T19:07:41 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -1,294.326904 | [
[
-0.38214999437332153,
-0.4638560116291046,
0.36788100004196167
],
[
0.07057099789381027,
0.16799600422382355,
0.115386001765728
],
[
0.22797000408172607,
0.6696619987487793,
0.6890159845352173
],
[
-0.17600999772548676,
0.034860000014305115,
-0.172929003... | [
[
-24.17496109008789,
13.7272367477417,
-5.462074279785156
],
[
13.7272367477417,
-42.97193908691406,
15.840863227844238
],
[
-5.462074279785156,
15.840863227844238,
-45.607460021972656
]
] | true | null | null | null | null | null | 6.358042 | 1.170198 | null | CO_1274221678300276659821604 | 12742216783002766598216040820568356688911790962233041663864585847925843902748437046609468613992842783398137048631701012483046717073746597692526084674374290 | 7590333917484479852989787732063423777807807260879382848493445039280486096091462242153755582678250957261264851531496854471036708671121202842549310819034243 | [
[
18.492088317871094,
0,
0
],
[
0,
18.492088317871094,
0
],
[
0,
0,
26.3013973236084
]
] | [
[
2.726830005645752,
2.609760046005249,
3.149600028991699
],
[
2.2667601108551025,
6.965250015258789,
16.14042091369629
],
[
1.1687899827957153,
12.641960144042969,
2.6346099376678467
],
[
2.913520097732544,
11.452759742736816,
16.378019332885742
],
[
... | [
true,
true,
true
] | Li160P32S192Si16 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 400 | 4 | 0 | [
0,
0,
0
] | [
"data.007_set.000_117"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4610069626021465122575290 | 4610069626021465122575290272645459486133699090268935012807200496481668143493888597046445244565532913167906431932230844772291549637634688915070305954079940 | 2025-04-16T17:21:07 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -1,306.997437 | [
[
-0.16488100588321686,
0.06984999775886536,
-0.3115450143814087
],
[
0.2794570028781891,
-0.13398100435733795,
0.05848100036382675
],
[
0.013597000390291214,
-0.04962500184774399,
-0.3624899983406067
],
[
0.051353998482227325,
0.2800610065460205,
-0.08662... | [
[
-82.80736541748047,
-1.0410033464431763,
1.6694260835647583
],
[
-1.0410033464431763,
-72.34265899658203,
0.19248740375041962
],
[
1.6694260835647583,
0.19248740375041962,
-49.73741149902344
]
] | true | null | null | null | null | null | 5.217082 | 1.216394 | null | CO_9067610456951366553234647 | 9067610456951366553234647139550836311682878059691850119247141911497885196928733478172334352569385717359307792510793469166835145438132645189953171364774619 | 1702463476440771741863792553033786091074489786235272042160034523053193998610758921743178002416329975233496920756656072142850537239038228278570007372914819 | [
[
18.233362197875977,
0,
0
],
[
0,
18.233362197875977,
0
],
[
0,
0,
25.933448791503906
]
] | [
[
4.172080039978027,
0.278219997882843,
3.6923398971557617
],
[
1.296910047531128,
3.2489700317382812,
16.04722023010254
],
[
2.2418999671936035,
12.231800079345703,
5.482409954071045
],
[
2.2962100505828857,
11.504400253295898,
17.002620697021484
],
[... | [
true,
true,
true
] | Li160P32S192Si16 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 400 | 4 | 0 | [
0,
0,
0
] | [
"data.004_set.000_2"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4613787193467301221755303 | 4613787193467301221755303331905424242897963240097233191134381370539652145545963790302111739818120784720365400607580887238729399922937334433161447528435473 | 2025-04-16T15:23:08 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -161.969635 | [
[
-0.6104360222816467,
0.637615978717804,
0.10966099798679352
],
[
0.11048399657011032,
0.274711012840271,
0.37579798698425293
],
[
-0.8250010013580322,
-0.23406599462032318,
0.7941420078277588
],
[
-1.3993929624557495,
1.9342010021209717,
1.23666203022003... | [
[
-5.8000006675720215,
-2.7881860733032227,
2.0222084522247314
],
[
-2.7881860733032227,
-3.799227237701416,
-5.730144500732422
],
[
2.0222084522247314,
-5.730144500732422,
-5.161573886871338
]
] | true | null | null | null | null | null | 3.713682 | 1.195053 | null | CO_1141322747610427377599959 | 11413227476104273775999598207831723131772805194639715057156008674164289217460373924833772577467641752966028121912057305611180912913800459240619645508539235 | 10948245761078986360991297730816577513895287881823165318740030273218939420991813230660828063625732806258460654781233315117414725347152967251911561717575015 | [
[
9.08505630493164,
0,
0
],
[
0,
9.08505630493164,
0
],
[
0,
0,
12.921725273132324
]
] | [
[
8.215829849243164,
3.1154699325561523,
2.723520040512085
],
[
5.99537992477417,
1.2628300189971924,
8.674019813537598
],
[
7.29941987991333,
6.514770030975342,
2.856950044631958
],
[
7.035560131072998,
2.0527501106262207,
11.918219566345215
],
[
... | [
true,
true,
true
] | Li20P4S24Si2 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.003_set.000_199"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4614357324647650820226136 | 4614357324647650820226136726179148628493916662426880483331964907390356175973348540913947275904905498859140623313697642941530030421059244335356969887654726 | 2025-04-16T19:57:50 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -1,292.710815 | [
[
0.10387100279331207,
-0.10909900069236755,
0.09326399862766266
],
[
0.2015250027179718,
0.03311099857091904,
0.401293009519577
],
[
-1.1065150499343872,
0.6451320052146912,
0.01228300016373396
],
[
-0.42462098598480225,
0.19735699892044067,
-0.4914479851... | [
[
-63.56025695800781,
7.118174076080322,
0.4515334963798523
],
[
7.118174076080322,
-44.95448303222656,
8.755340576171875
],
[
0.4515334963798523,
8.755340576171875,
-52.631675720214844
]
] | true | null | null | null | null | null | 5.838092 | 1.192914 | null | CO_1128894944798912916673431 | 11288949447989129166734319355578350514402052449155296130279049194560596200562059755669368080413931870328952102885360587036924156542152133452304963191493471 | 5405150213608402652505149026111799992662812560456444141158565792438909376252545887511783232306329335366744526344030894362560034440903918260381334359353258 | [
[
18.487939834594727,
0,
0
],
[
0,
18.487939834594727,
0
],
[
0,
0,
26.29549789428711
]
] | [
[
6.554629802703857,
0.29767000675201416,
1.8154699802398682
],
[
1.727429986000061,
0.25867000222206116,
13.23816967010498
],
[
2.7630701065063477,
10.3743896484375,
2.5736000537872314
],
[
6.740950107574463,
13.689189910888672,
18.49506950378418
],
[... | [
true,
true,
true
] | Li160P32S192Si16 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 400 | 4 | 0 | [
0,
0,
0
] | [
"data.007_set.000_106"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4600407871097803546567351 | 4600407871097803546567351104236588482875411327374849912086411588212871721867006950051925981696588919557038357674365934375644822240732291471485911662028835 | 2025-04-16T18:52:13 | DS_th9w66lyxspv_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -162.211243 | [
[
0.5414159893989563,
0.12786899507045746,
0.35742199420928955
],
[
-1.5990740060806274,
0.5824369788169861,
0.3678489923477173
],
[
-0.505282998085022,
-0.6120210289955139,
-0.27370598912239075
],
[
-0.042006999254226685,
0.9473209977149963,
0.01009699981... | [
[
-5.634526252746582,
-0.9048525094985962,
-7.067873001098633
],
[
-0.9048525094985962,
-2.8947970867156982,
4.314825534820557
],
[
-7.067873001098633,
4.314825534820557,
-2.2671024799346924
]
] | true | null | null | null | null | null | 2.970321 | 1.323083 | null | CO_5791109702871813279760166 | 5791109702871813279760166973024088638555785699910940204189236163311723850840008900527653980566390321652526902270493200308141817085359352841588526013258508 | 12302615953120395418137498622424034335880052577681410137881225236328606223015980207093302188322901433042785619375271283493217333461506189325180869531807886 | [
[
9.07412338256836,
0,
0
],
[
0,
9.07412338256836,
0
],
[
0,
0,
12.90617561340332
]
] | [
[
2.065459966659546,
2.245349884033203,
2.8163700103759766
],
[
6.774620056152344,
2.3646199703216553,
10.354849815368652
],
[
6.644360065460205,
7.077040195465088,
2.253269910812378
],
[
3.5720999240875244,
6.722569942474365,
11.129650115966797
],
[
... | [
true,
true,
true
] | Li20P4S24Si2 | Li10P2S12Si | A12B10C2D | [
"Li",
"P",
"S",
"Si"
] | [
0.4,
0.08,
0.48,
0.04
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.001_set.000_111"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.