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PO_5461993291099553826984676 | 5461993291099553826984676672523282963584679274750912878306183703673586701491772132455028321791924817294034219337581636235880507926265933057498083167581056 | 2025-04-16T18:02:06 | DS_a3v4bu6mts6b_0 | 1 | Quantum ESPRESSO | DFT-PBE | -23,065.582603 | [
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PO_1257278848748290671356478 | 12572788487482906713564789511188646280495627998067028354443992447508435928619265501963770415879363776615489093621188286875383576647602889439947828048356736 | 2025-04-16T16:10:44 | DS_a3v4bu6mts6b_0 | 1 | Quantum ESPRESSO | DFT-PBE | -22,987.053099 | [
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PO_1263934037014245067171081 | 12639340370142450671710815277532327665742274635728453844617011669946435785688753930088857074485170641204755651161294714337592277710476374305561231284341767 | 2025-04-16T21:56:50 | DS_a3v4bu6mts6b_0 | 1 | Quantum ESPRESSO | DFT-PBE | -23,001.545121 | [
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PO_1286538310380895303460286 | 12865383103808953034602864206410993162798395797587497512201052565241543223352795632644214579073083333229238352574333697273086253228173004757868387895649981 | 2025-04-16T20:25:58 | DS_a3v4bu6mts6b_0 | 1 | Quantum ESPRESSO | DFT-PBE | -6,952.151452 | [
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... | 245 | 2 | 3 | [
1,
1,
1
] | [
"reference_structures_amorphous_2"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/8449/MD_6049168466013566050028449.json | null | {"energy-sigma": 0.245, "virial-sigma": 2.4282135840660253, "hash": "6049168466013566050028449011583249248996301954725943919112319047470691592363924312790301125036234207341863434559995289790117053445548623827622624343763791", "id": "MD_6049168466013566050028449"} | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
PO_9662900268298860565449640 | 9662900268298860565449640626836521390716580702270334343332537041077295960160885396214573421058246874111270101179296697783630973318805354445816605360606502 | 2025-04-16T18:28:20 | DS_a3v4bu6mts6b_0 | 1 | Quantum ESPRESSO | DFT-PBE | -23,501.629078 | [
[
-0.013751813915344014,
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[
0.14789306334130167,
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[
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-0.05851064377060983
],
[
0.029331169492249287,
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-0... | [
[
79.15920347455733,
5.134977584841546,
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[
5.134977584841547,
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[
-14.39404697115583,
10.322311803881476,
59.21535327837275
]
] | true | null | null | null | null | null | 4.318743 | 0.51045 | null | CO_4268199221091948944285145 | 4268199221091948944285145001691875994851567494940188692981767315496221199991625751462729400262000293764765393364626021775979995065273811439390190223793702 | 12754051156614991761266925838654456797295258048528401626688390984283392842622675641426014421504294027701248599454730061003231573624834017328341662749740753 | [
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[
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[
0.0439192231301428,
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[
37.65583890807994,
0.0240025554134157,
11.630150504195921
],
... | [
true,
true,
true
] | H27Si216 | HSi8 | A8B | [
"H",
"Si"
] | [
0.1111111111111111,
0.8888888888888888
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14,
14,
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... | 243 | 2 | 3 | [
1,
1,
1
] | [
"reference_structures_amorphous_12"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/9527/MD_7855561546034434053669527.json | null | {"energy-sigma": 0.243, "virial-sigma": 2.1748587851928893, "hash": "7855561546034434053669527168347944470199761497542035885600394490564630926097319699502322127642675790521374539469433841822814320907417274455977095924154100", "id": "MD_7855561546034434053669527"} | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
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