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] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "5430263460016216252770477149750251239295834401436045900808454566903500... |
PO_1021658516372501290510167 | 10216585163725012905101679570788953017064054581220472394359980942676722187513698713325648546559620001887637004299383166835771986606584427692243452615233340 | 2025-04-16T17:06:11 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -11.192067 | [
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74
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1,
1,
1
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"slice_sample",
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PO_1021668021547830821212718 | 10216680215478308212127186338560283496856694493172111066967567996902709058832581369812680361824474210929381431079763171445101918982276311639049875128544921 | 2025-04-16T17:08:25 | DS_kk4a8u1eo42m_0 | 1 | CASTEP 6.01 | DFT-PBE | -11.108504 | [
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true,
true,
true
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"W"
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1
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74
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"slice_sample",
"slice_sample/1939_slice_sample",
"slice_sample/1721_slice_sample"
] | null | data/MD/0477/MD_5430263460016216252770477.json | null | null | null | {"input": {"encut": {"value": 600, "units": "eV"}, "kspacing": {"value": 0.015, "units": "Ang^-1"}, "pseudopotential": "Ultrasoft (valence 5[s^2]5[p^6]5[d^4]6[s^2])", "smearing": "Gaussian", "smearing-width": {"value": 0.1, "units": "eV"}}, "hash": "5430263460016216252770477149750251239295834401436045900808454566903500... |
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