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PO_8243317121573905372901524 | 8243317121573905372901524853925764690069886152817713907375088712397682512898549101620816708182531829971345489232163220713707747658399690430354481652729174 | 2025-04-16T16:56:16 | DS_vywqeohskg2j_0 | 1 | Quantum ESPRESSO | DFT-PBE | -6,938.318222 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9809253456595825027207375 | 9809253456595825027207375562549267689176742592278816267252429676423368088817604115493903852785066906252074730494402919779186505827267160486705598715394440 | 9246767637379495972966836542605327991018992884623666975390762282921586118790536102093909622475212039263712168943048542052969701706609280934743596140157372 | [
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[
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[
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[
8.... | [
true,
true,
true
] | H8Si64 | HSi8 | A8B | [
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0.8888888888888888
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... | 72 | 2 | 3 | [
1,
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PO_1656669511693765698602939 | 1656669511693765698602939650616794707880672724403337464605055702545121071134929833492633828928871048727484853821914935139911931231312211781821708594420576 | 2025-04-16T16:26:23 | DS_vywqeohskg2j_0 | 1 | Quantum ESPRESSO | DFT-PBE | -23,539.424983 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1682883929849116427235090 | 168288392984911642723509048808066399262022978996365333166107512715795047325472968729992590486298976409092119167001809770696861716568319088524951183669589 | 4504721102423917642147708078145518519108255582251840913654033093495886426545583320124314780896059104104775409277033923598157042844716004786722793818553043 | [
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[
0,
16.2899730972,
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[
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[
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6.0539078620048254,
1.2733855680108144
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[
... | [
true,
true,
true
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... | 244 | 2 | 3 | [
1,
1,
1
] | [
"validation_structures_amorph_21"
] | null | data/MD/3457/MD_3592753035649081965693457.json | data/MD/3746/MD_7584038997252648074523746.json | null | {"energy-sigma": 2.44, "virial-sigma": NaN, "hash": "7584038997252648074523746768388533275890529970621374575678945030580031430635231372032298601515804860148422862279220833699558899085668333103984618765582140", "id": "MD_7584038997252648074523746"} | {"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"} |
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