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PO_4896355691879436039746714 | 4896355691879436039746714813955131406329150369954229692921260153652052709258380685236049117958478259059138696491612101486230920204304016503672405687106099 | 2025-04-17T17:45:49 | DS_bggn2p6qw8zv_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -39.873292 | null | null | null | null | CO_1617815261776194687772213 | 1617815261776194687772213622015634455423169903932114956263173953995137646755299838652711406096852969481392759038035314256383170888116860996779695342778146 | 11973371019293589497218354710948058820429530695606630965162041133816068090981542490580909870537880667929535177328880478875288819910853371925977746252736594 | [
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[
3.811198758700026,
2.1821886886000113,
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... | [
true,
true,
true
] | CHCo15Cu12Fe13Mo12Ni12O2 | CCo15Cu12Fe13HMo12Ni12O2 | A15B13C12D12E12F2GH | [
"C",
"Co",
"Cu",
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... | 68 | 8 | 0 | [
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"AGRA_COOH_127"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/7839/MD_1489170818576258713547839.json | null | {"energy": -106.79480578611286, "id": "MD_1489170818576258713547839", "hash": "1489170818576258713547839271083952582106475032576590942071572492452917698635556966775201479544436722805048396801990209996785247051569804492204508313560850"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_4875636946684062661793987 | 4875636946684062661793987793264753583507024354064078780977222037179255593654928414594998457899407824691391269698479948018120715518026665320681874911769637 | 2025-04-16T21:27:46 | DS_bggn2p6qw8zv_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -53.884692 | null | null | null | null | CO_1279515490202838955178688 | 12795154902028389551786887965808560952032989694492377304342090608336017157034078413060410952158318436026500748291442379011542329714169692851039756916575471 | 2613706709045432309761392266045306259245194264288306165584487509655227660930851299366707935574240843029789384763565141560148163998371622753285923790399847 | [
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[
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[
3.803018738999968,
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],
[
... | [
true,
true,
true
] | CHCo11Cu8Fe17Mo13Ni15O2 | CCo11Cu8Fe17HMo13Ni15O2 | A17B15C13D11E8F2GH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
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... | 68 | 8 | 0 | [
0,
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] | [
"AGRA_COOH_270"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/7037/MD_5763970677569160699527037.json | null | {"energy": -106.79480578611286, "id": "MD_5763970677569160699527037", "hash": "5763970677569160699527037426495654660717700599527945846101537133145515651003652893901388683009595814937392736147738117135071543925143372783676020628609890"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
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