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PO_b858379705386bad9743fbdab | b858379705386bad9743fbdab06cefd1c781c788972c054d8a09ff323b861facf0b547474c11a8296527ed4fc4b98df46477a9ca2d5fff24b2fdd0d78f457b46 | 2026-06-03T16:48:45 | DS_puukty1cgl4q_0 | 1 | VASP 6.4.2 | DFT-PBE+U+D3 | -168.271302 | [
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[
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[
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[
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true,
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"Ce",
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] | 23 | 2 | 3 | [
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"CeO2_Surface_Oxygen_Vacancy_MLFF__100-Ce_2L1V__187"
] | 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, |
PO_02c8ea0883a34026e845d690f | 02c8ea0883a34026e845d690f375cd26c669df606a831bc749fe670055180174ac80759da980f022734eb58c6f66770ce6c7b298eb4f26745cdd194c03605d2b | 2026-06-03T16:48:45 | DS_puukty1cgl4q_0 | 1 | VASP 6.4.2 | DFT-PBE+U+D3 | -167.470318 | [
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[
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[
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[
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6.48057865132733,
6.13965113656246
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[
2.12442934263908... | [
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true,
true
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] | 23 | 2 | 3 | [
1,
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1
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"CeO2_Surface_Oxygen_Vacancy_MLFF__100-Ce_2L1V__188"
] | 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, |
PO_17178194a7e4f643e7d4891e2 | 17178194a7e4f643e7d4891e2c143b1fb9316f450a53ac6c993f49371ec9cc2d77519fe243614b6ad97174b09136c6a375d1522bd0e316326e56e60a85cc3bcc | 2026-06-03T16:48:45 | DS_puukty1cgl4q_0 | 1 | VASP 6.4.2 | DFT-PBE+U+D3 | -166.881109 | [
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[
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[
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[
2.2... | [
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[
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[
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0.0037288220710922073,
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] | false | null | null | null | null | null | 4.707105 | 2.358396 | null | CO_cda73e3a3f2677c4aaa961565 | cda73e3a3f2677c4aaa961565b169b122f9fd162311ecddc4ab057701091db666af9ec89d8657b14ccf01f695fe708dbfdbf5804f73012ef68fdb272d2b71757 | a1f0b887b12181f7a4d87e0cb81c7d310a8b42016b99de384a1bb45ce914f54507f4575fc0dceb12e8da3a6838014fbdcdad1cb8307cbb3def9a42e170933274 | [
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[
6.7427371801679,
6.4852942238659,
6.09295323367362
],
[
2.07827876118237... | [
true,
true,
true
] | Ce8O15 | Ce8O15 | A15B8 | [
"Ce",
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] | [
0.34782608695652173,
0.6521739130434783
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58,
58,
58,
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8,
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8,
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8,
8,
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] | 23 | 2 | 3 | [
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1
] | [
"CeO2_Surface_Oxygen_Vacancy_MLFF__100-Ce_2L1V__189"
] | 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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