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PO_144f944d098c3442a3f7b4fd5 | 144f944d098c3442a3f7b4fd5ac035ef3922e0934bd8a5e62bf19c59b0f5c6de85c1bfff07acd172f5cfa915454ef2240e06e64562a6d4e28659750a199b02a3 | 2026-06-03T16:48:45 | DS_puukty1cgl4q_0 | 1 | VASP 6.4.2 | DFT-PBE+U+D3 | -177.276775 | [
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[
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[
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true,
true,
true
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] | 36 | 2 | 3 | [
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"CeO2_Surface_Oxygen_Vacancy_MLFF__111_3L0V__60"
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PO_252b5ef9e442bf31e92b00343 | 252b5ef9e442bf31e92b00343e2924cc675efb6e7eb2992c1697816e0b3ab0de907a3490b96dd1ba5fcc20ffa449ff9f51aeb48dac70811d6dcae8447a4ec1b5 | 2026-06-03T16:48:45 | DS_puukty1cgl4q_0 | 1 | VASP 6.4.2 | DFT-PBE+U+D3 | -289.399473 | [
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[
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true,
true
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] | 36 | 2 | 3 | [
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"CeO2_Surface_Oxygen_Vacancy_MLFF__111_3L0V__61"
] | 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_7b05bbf2ba46ae9831373a70f | 7b05bbf2ba46ae9831373a70f8b15c2484b37980a2393eae0d9d36e4208220106ed36affbbe9e496ab7942fad3fbd591132b79b2daef73d607a9ba8f4a9cbe83 | 2026-06-03T16:48:45 | DS_puukty1cgl4q_0 | 1 | VASP 6.4.2 | DFT-PBE+U+D3 | -289.317113 | [
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[
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PO_a0822fc17121c82caa161a1ae | a0822fc17121c82caa161a1ae3c8e77fc8b53c1ad535a80800e657b972a927a11f37ad80a38c10bfc630b9ddcc00130eb1a0c3be9b102640208060fe25875cd9 | 2026-06-03T16:48:45 | DS_puukty1cgl4q_0 | 1 | VASP 6.4.2 | DFT-PBE+U+D3 | -289.200169 | [
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[
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true,
true
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] | 36 | 2 | 3 | [
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"CeO2_Surface_Oxygen_Vacancy_MLFF__111_3L0V__63"
] | 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_17b1ba39b0862a0d1223a9f99 | 17b1ba39b0862a0d1223a9f99e95d06fc3c924e3e37834064ec78ed24071f37f34a25cfa1b5be0a2084514bbe1323020c753bb37626857efd91634ec06eedc1a | 2026-06-03T16:48:45 | DS_puukty1cgl4q_0 | 1 | VASP 6.4.2 | DFT-PBE+U+D3 | -289.012481 | [
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[
1.8503450895916... | [
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true,
true
] | Ce12O24 | CeO2 | A2B | [
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] | 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_ec4e11c8a56f61b82abd9f600 | ec4e11c8a56f61b82abd9f6000ad1ec32998013d9472fb6cae248bae42205390ef31a5fe7f4d8f5e004177a5799e29664d3be786a576017f1ab3b0a64e7eb930 | 2026-06-03T16:48:45 | DS_puukty1cgl4q_0 | 1 | VASP 6.4.2 | DFT-PBE+U+D3 | -288.738855 | [
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[
1.8066507550013... | [
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true,
true
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] | 36 | 2 | 3 | [
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] | [
"CeO2_Surface_Oxygen_Vacancy_MLFF__111_3L0V__65"
] | 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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