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DS_jt0lax9yd15r_0
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DS_jt0lax9yd15r_0
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DS_jt0lax9yd15r_0
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DS_jt0lax9yd15r_0
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DS_jt0lax9yd15r_0
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| 2025-04-16T16:54:22
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DS_jt0lax9yd15r_0
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DS_jt0lax9yd15r_0
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DS_jt0lax9yd15r_0
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DS_jt0lax9yd15r_0
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DS_jt0lax9yd15r_0
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DS_jt0lax9yd15r_0
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DS_jt0lax9yd15r_0
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DS_jt0lax9yd15r_0
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DS_jt0lax9yd15r_0
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DS_jt0lax9yd15r_0
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PO_4705164531878738265787844
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DS_jt0lax9yd15r_0
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DS_jt0lax9yd15r_0
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Co31
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data/MD/8121/MD_1213582242930949697188121.json
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data/MD/3042/MD_6994839348631346930393042.json
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{"materials-project-id": "mp-102", "temperature": 450, "hash": "6994839348631346930393042094693688692549553627803281710715487573270368729486464678664528701387102436622839222842327879752178038037431822010169768856879444", "id": "MD_6994839348631346930393042"}
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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
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PO_1022297914153487739635558
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DS_jt0lax9yd15r_0
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VASP
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Co16
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data/MD/8121/MD_1213582242930949697188121.json
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data/MD/1603/MD_1893387634103462169451603.json
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