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PO_4904706090572122487974099 | 4904706090572122487974099409340604256416068090750941579883447095109288493660885962240954633212134680066949391154113875730889875054765182978521214210035512 | 2025-04-16T17:44:43 | DS_9p3sip4yhiju_0 | 1 | VASP 5.4.4 | DFT-PBE | -1,697.692505 | [
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PO_4904689621432889909698932 | 4904689621432889909698932622026610735098938701577305840951165862269223981355344247996081510702944055531618466876439489328791899082068861202447250818315022 | 2025-04-16T20:05:02 | DS_9p3sip4yhiju_0 | 1 | VASP 5.4.4 | DFT-PBE | -1,671.400513 | [
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PO_4922791612022524963511815 | 4922791612022524963511815203266928591379336408721404559768710380438452032559155650399266734468765315860350898618255513599171927964141841794029239939292679 | 2025-04-16T18:24:30 | DS_9p3sip4yhiju_0 | 1 | VASP 5.4.4 | DFT-PBE | -219.742933 | [
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PO_4924533535233626136497238 | 4924533535233626136497238866634759937014819494816661621871373728915788020506961340980993244828551863112343377802304795074903101824448465342095743776539544 | 2025-04-16T17:45:01 | DS_9p3sip4yhiju_0 | 1 | VASP 5.4.4 | DFT-PBE | -1,711.984131 | [
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PO_4934446046966125290247068 | 4934446046966125290247068298362076224415064607596652141208073421586979039930650069959064602638697831082132683272623904644679911868489168382103876770701869 | 2025-04-16T21:37:17 | DS_9p3sip4yhiju_0 | 1 | VASP 5.4.4 | DFT-PBE | -1,672.08866 | [
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PO_4937056506905430927614808 | 4937056506905430927614808892618693942941060621878113443758121894523646139277183042877133763690868706801608181565757628811696237821821020823122674658438425 | 2025-04-16T17:32:22 | DS_9p3sip4yhiju_0 | 1 | VASP 5.4.4 | DFT-PBE | -1,680.695971 | [
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PO_4937681340516435616415225 | 4937681340516435616415225302207876047728684224472812552459590986791149576088076291924762537036661782123564802235734795128669736680002389921017840941868879 | 2025-04-16T16:29:44 | DS_9p3sip4yhiju_0 | 1 | VASP 5.4.4 | DFT-PBE | -1,694.518555 | [
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PO_1007736754400527255760677 | 10077367544005272557606774815831526706985313113831008491240318907718616220937996933630770568620743749198494791068728737411031635236999407076396630274581895 | 2025-04-16T16:26:23 | DS_9p3sip4yhiju_0 | 1 | VASP 5.4.4 | DFT-PBE | -211.650467 | [
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PO_1007997440598917016208139 | 10079974405989170162081393548111480306501206105532508732048799445042904545369673725449131643725454774155718623238653510466978365003641943641385021591204751 | 2025-04-16T15:43:44 | DS_9p3sip4yhiju_0 | 1 | VASP 5.4.4 | DFT-PBE | -219.738727 | [
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PO_1006657329688887598586327 | 10066573296888875985863279009672949885152865458878101201928727138338725470728924895145132521095794667984433724501308684288274050567774705654199626327758697 | 2025-04-16T19:57:30 | DS_9p3sip4yhiju_0 | 1 | VASP 5.4.4 | DFT-PBE | -212.647247 | [
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0.07930099964141846,
0.5608339905738831
],
[
0.7284899950027466,
0.004232000093907118,
0.043584998697042465
],
[
-0.19010299444198608,
0.06385800242424011,
-0.6293500065803528
],
[
0.21732200682163239,
-0.013775999657809734,
0.664647... | [
[
-13.644187927246094,
23.19186782836914,
-10.542892456054688
],
[
23.19186782836914,
-99.14727783203125,
16.829402923583984
],
[
-10.542892456054688,
16.829402923583984,
-72.64176177978516
]
] | true | null | null | null | null | null | 5.501271 | 1.169444 | null | CO_2646093210861585751736193 | 2646093210861585751736193848537155755066046433861780968546109933807617733258466278194012916768536277129749522277189415155145126434294932700450319935839484 | 7529086908482800645573091492763485430941376787487187672797417520330837859835970665371262764194065660864435207420272770096611920695414645349993390349229854 | [
[
18.698572158813477,
0,
0
],
[
0,
18.698572158813477,
0
],
[
0,
0,
26.835718154907227
]
] | [
[
2.246890068054199,
1.9366099834442139,
3.0918099880218506
],
[
1.898550033569336,
2.3607800006866455,
15.326350212097168
],
[
0.38058000802993774,
14.033459663391113,
3.577709913253784
],
[
1.4709999561309814,
12.419560432434082,
16.453250885009766
],
... | [
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,
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3,
3,
3,
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3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
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.013_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_1006702696149710356174247 | 10067026961497103561742472161302195937071675573506182634847659999190321686507643854016646643265611454094078718461178179431136627939077319504528717098960366 | 2025-04-16T15:43:22 | DS_9p3sip4yhiju_0 | 1 | VASP 5.4.4 | DFT-PBE | -211.447861 | [
[
0.24603000283241272,
-0.08597300201654434,
1.1060129404067993
],
[
0.6178780198097229,
-0.3884449899196625,
-0.12657800316810608
],
[
-0.09537000209093094,
-0.6983060240745544,
-0.21081599593162537
],
[
-0.5621680021286011,
0.10145200043916702,
0.4781529... | [
[
-0.7504132986068726,
0.47898027300834656,
1.7447186708450317
],
[
0.47898027300834656,
-8.409823417663574,
-1.5407490730285645
],
[
1.7447186708450317,
-1.5407490730285645,
-3.206042528152466
]
] | true | null | null | null | null | null | 2.902203 | 1.224622 | null | CO_1023101464215720921618695 | 1023101464215720921618695940934454342379404311332497162687063964574985696153973458409183398709019074721705662793138265249885549388241996849180544482590239 | 4837533384178177626959224155849191736600209049847658025769511989536349552292867604594055949716040202112342605074826321429352935548414218330232632616638659 | [
[
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0,
0
],
[
0,
9.164101600646973,
0
],
[
0,
0,
13.152087211608887
]
] | [
[
9.112939834594727,
3.7615699768066406,
2.645090103149414
],
[
6.784649848937988,
1.9817099571228027,
9.748940467834473
],
[
6.364500045776367,
7.2237701416015625,
3.6419599056243896
],
[
2.693589925765991,
6.300020217895508,
9.457469940185547
],
[
... | [
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
] | [
"system.001_set.000_97"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
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