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PO_1001742163600046046808178 | 10017421636000460468081785168001443066905615844150867450624314000576960992482948763634482382275820943475828651053412824647252611790928468982893663073030059 | 2025-04-16T17:52:43 | DS_4pbhjtu62o2d_0 | 1 | CP2K | DFT | -63,890.939214 | [
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PO_1001737241007231314591693 | 10017372410072313145916939713916596285575595438396135480049642024214659677665297797852247623350367863816981112941992426551434597493195418008336979925696291 | 2025-04-16T16:07:30 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -357.229931 | [
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PO_1001901391610134074861515 | 10019013916101340748615159856817857707768762688740894982562740344490688251929181055244216287764735886829158012166487803913286140421421739319462440683445597 | 2025-04-16T17:17:21 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -1,309.098955 | [
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PO_1002862233628301754269363 | 10028622336283017542693632273591355018536669476696839349810941499991032190071598707905899999883919497717142561592665853907294908814677550564258570386579401 | 2025-04-16T18:10:42 | DS_4pbhjtu62o2d_0 | 1 | VASP | DFT-PBE | -1,306.14132 | [
[
-0.288571,
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],
[
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[
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[
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[
0.155... | [] | null | null | null | null | null | null | 6.5302 | 1.588005 | null | CO_1828247066570532578503008 | 1828247066570532578503008929544621559829364374826129242563922056346071577961131386489005037605459101164435915448355958112206515355653378313392747655727058 | 4278527989631383281741143780249006643152245759494351387162920230950847273570838450582104042431368923531222580579607393335510400969480061198624925349125689 | [
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[
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... | [
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0.5384615384615384,
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3... | 208 | 3 | 3 | [
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"lipo-quench_21563"
] | null | data/MD/6274/MD_1060951061179882761326274.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.25, "units": "Ang^-1"}, "sigma": 0.1}, "hash": "10609510611798827613262749646783052314597279521892350886113335728537295141097890552914793585367510641419848819517431505173450631863628228664985904918244132", "id": "MD_1060951061179882... |
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