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PO_4878287257352401582214147 | 4878287257352401582214147329703569557848386336005740149632687695384345688625146241557565666229217627824536834388752166595293266813784417595048668472991015 | 2025-04-16T15:45:59 | DS_101uk70asqhq_0 | 1 | VASP | DFT-PBE | -41.521042 | [
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0,
0
],
[
0,
7.673367023468018,
0
],
[
0,
0,
7.673367023468018
]
] | [
[
5.8391499519348145,
0.8700799942016602,
4.557390213012695
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[
6.2457098960876465,
6.283100128173828,
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[
0.16704000532627106,
2.8145899772644043,
2.1466000080108643
],
[
5.323309898376465,
5.339479923248291,
7.593639850616455
],
[... | [
true,
true,
true
] | Cu32 | Cu | A | [
"Cu"
] | [
1
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
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29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"data.000_set.000_119"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4911664191705963301431740 | 4911664191705963301431740869231179344991552642541851483068187117247038555908535192065372069790146805507038732900611766801069881516230577173414942365675183 | 2025-04-16T16:25:12 | DS_101uk70asqhq_0 | 1 | VASP | DFT-PBE | -37.839443 | [
[
0.027619000524282455,
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0.05918300151824951
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[
0.6858239769935608,
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[
0.27895501255989075,
0.7118070125579834,
-2.011756... | [
[
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3.5262551307678223,
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[
3.5262551307678223,
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-1.1385655403137207
],
[
-1.054290533065796,
-1.1385655403137207,
11.979039192199707
]
] | true | null | null | null | null | null | 6.064344 | 1.974246 | null | CO_1103867972596346335915246 | 11038679725963463359152467667507967451923289892877906037925195708660031636604118788805835205445536251225051752252445623259697659295416997855780028481185824 | 3668285470358587997459273783139666536839098863304617421564223138043995093087465838416514171032089253434087828676867931632530699043190563281139438407291676 | [
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2.785846710205078,
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0.0003949739912059158,
4.6341705322265625,
0
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[
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0.5945308208465576,
20.1684627532959
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[
0.03852999955415726,
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[
0.7519099712371826,
2.3266000747680664,
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19.6471004486084
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[
2.264240026473999,
4.475679874420166,
7.9510297775268555
],
[... | [
true,
true,
true
] | Cu12 | Cu | A | [
"Cu"
] | [
1
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 12 | 1 | 0 | [
0,
0,
0
] | [
"data.051_set.000_18"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4911078031333671884155021 | 4911078031333671884155021997427955925557271378723147444551257842437264406137844186992495538083450949669907689959823702380593754752721654574314166229277750 | 2025-04-16T15:42:27 | DS_101uk70asqhq_0 | 1 | VASP | DFT-PBE | -58.855831 | [
[
0.06231600046157837,
0.1381320059299469,
0.21187900006771088
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[
0.06271900236606598,
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[
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0.031091999262571335,
0.4611859917640686
],
[
-0.16579100489616394,
0.043303001672029495,
-0.074432... | [] | null | null | null | null | null | null | 0.7134 | 0.384441 | null | CO_1082779076090373525198570 | 10827790760903735251985708049859748612069180247874950396778388794326997941609106774852399604547248177437023696598245421776577424853921859584553869240374850 | 9562452429747224497311428016526637018299391185579269700940332833519084319950868049162755192311409134679150675454295257613459062443027209105749229399481176 | [
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5.77093505859375,
0,
0
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[
0.09993866086006165,
5.768856525421143,
0
],
[
0.044845860451459885,
0.07638922333717346,
5.865227222442627
]
] | [
[
4.374780178070068,
1.4910399913787842,
4.398799896240234
],
[
4.407279968261719,
4.395380020141602,
1.4588099718093872
],
[
3.1000399589538574,
5.820539951324463,
5.780739784240723
],
[
0.0662200003862381,
2.8834900856018066,
0.012620000168681145
],
... | [
true,
true,
true
] | Cu16 | Cu | A | [
"Cu"
] | [
1
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"deepmd_set.000_979"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
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