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PO_4910074109290369906197863 | 4910074109290369906197863200266261135075651771339221448865913175542563888632065779711802324786560108761089733666713050478667658890223244507193128632937090 | 2025-04-16T16:03:23 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -27.547565 | [
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PO_4901063289905644330212865 | 4901063289905644330212865746178646343598287880545867669254995566769790911251350840724940201497961543389367341130845663844690192086232444928417617612432527 | 2025-04-16T21:38:17 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -12.791699 | [
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[
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2.67181444,
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true,
true,
true
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76,
43
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PO_4910430643989014354106019 | 491043064398901435410601976465181800587793540720946372387991723803705740988007265207245077409349960973862249807685338279011560931859432582027353972904896 | 2025-04-16T21:27:46 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -52.146055 | [
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... | [
true,
true,
true
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65,
65,
65,
60,
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68,
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1
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PO_4901684659831337349725019 | 4901684659831337349725019094610701187822251643583068943747903680449833750192742437710616662242992981941307116632735509382410588825685820710477710516128459 | 2025-04-16T21:52:07 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -34.541178 | [
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[
0,
0.00305282,
0.00056251
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[
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0.00128906... | [
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[
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] | false | null | null | null | null | null | 0.003104 | 0.002381 | null | CO_1039002693432339985240150 | 1039002693432339985240150608926284414501202331147435889637651559913343507697356107325990783987829305035590597379253160638879198848670981102449594127275665 | 5927965379517887364252054839894458870730257595729887683916437644944844198835325311880513712066833577014464481329622352817809985522227186969411814000594532 | [
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1.37663807
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[
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[
0.000003605401635825567,
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1.3695290537670... | [
true,
true,
true
] | Br6Cu2K2Pd | Br6Cu2K2Pd | A6B2C2D | [
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0.5454545454545454,
0.18181818181818182,
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29,
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46,
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35,
35,
35,
35
] | 11 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm004577460_0_0__id_35267"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
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