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[
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PO_ec6afe1fcef4a21d1ee450aa1 | ec6afe1fcef4a21d1ee450aa15f06f125d52c8c5da1bd8a52201f29c704bcc44b69498afa7041b263658b636bfa8a68554e565bbad8917697116aae5f5aa012d | 2026-06-03T16:48:45 | DS_puukty1cgl4q_0 | 1 | VASP 6.4.2 | DFT-PBE+U+D3 | -172.796198 | [
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[
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PO_d782296d89ecc2e1c7c91f74f | d782296d89ecc2e1c7c91f74f5692741e5bdd6c4070bc22c0817b19899bbcf21f0af00955f4036568355c13c97d7e548bd36ea1f21124999c0dbb3ed0cd80120 | 2026-06-03T16:48:45 | DS_puukty1cgl4q_0 | 1 | VASP 6.4.2 | DFT-PBE+U+D3 | -171.665771 | [
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[
2.0605676173126,... | [
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true,
true
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] | [
0.34782608695652173,
0.6521739130434783
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58,
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] | 23 | 2 | 3 | [
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] | [
"CeO2_Surface_Oxygen_Vacancy_MLFF__100-Ce_2L1V__89"
] | null | {"input": {"ENCUT": "520 eV", "Hubbard_U": "DFT+U on Ce 4f states, effective U = 5.0 eV", "description": "DFT reference data (PBE+U+D3, Ueff=5.0 eV on Ce 4f, ENCUT=520 eV, 1x1x1 Gamma-centered k-points, spin-polarized) stored in VASP ML_AB training files.", "dispersion_correction": "Grimme D3", "functional": "PBE (GGA)... | true | true | ,Ce,O, |
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