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PO_4d1aa849454b9e976625a0b4a | 4d1aa849454b9e976625a0b4aa7a701535b32d3f23df2c02b660052c7470af2efe651a219c81f9171cac1b929527820119cf3a9fce30a0803a4b2e65676bd831 | 2026-06-03T16:48:45 | DS_puukty1cgl4q_0 | 1 | VASP 6.4.2 | DFT-PBE+U+D3 | -189.120935 | [
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PO_77a4d5d64ec2e1090d93f20d4 | 77a4d5d64ec2e1090d93f20d45bcc06ac718fea1ba0abf67006f8d0bd52046a6638a277a6f634c9ed9436933b2a4b9da87e04ba2707885d8aecbcdff7d7b237e | 2026-06-03T16:48:45 | DS_puukty1cgl4q_0 | 1 | VASP 6.4.2 | DFT-PBE+U+D3 | -190.844872 | [
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] | false | null | null | null | null | null | 6.19376 | 1.783577 | null | CO_919182eb7a655f4544375c8bd | 919182eb7a655f4544375c8bdd6ab2f30c8a1aa78d3e1081be38f0f89842b36126a3c794b2d1bce42ef469df8f00c8037ad34c1a32acc696a8b9691538bde964 | 86c2e608c768eb685f93913b7116f9dd5c087cb8ee7e4dadd10500b2f18e49cf28b47f94e6fb439d4fbf5f114e9e7a17e14e89c3048deeb04a995f6091cb2006 | [
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[
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4.05565064437169,
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[
0.08659193183625... | [
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true,
true
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"Ce",
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PO_a1419bd00e14010982d7be8c1 | a1419bd00e14010982d7be8c129838fe2630e292c4a3c5f6beb0f484c698ac16292dea65bb62d6b0c35d888d4c2afa1ddebf093b0cda54413f3527cb52a4fa4d | 2026-06-03T16:48:45 | DS_puukty1cgl4q_0 | 1 | VASP 6.4.2 | DFT-PBE+U+D3 | -188.752937 | [
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[
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[
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4.01606679934283,
2.32140589359907
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[
0.0742191222... | [
true,
true,
true
] | Ce8O16 | CeO2 | A2B | [
"Ce",
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0.3333333333333333,
0.6666666666666666
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58,
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58,
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8,
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8,
8,
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] | 24 | 2 | 3 | [
1,
1,
1
] | [
"CeO2_Surface_Oxygen_Vacancy_MLFF__111_2L0V__81"
] | 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_4eeeb0ed67509908ea7f69214 | 4eeeb0ed67509908ea7f69214298e1951b2eb75a16252d349bbdf6d96ccb9414dfa545cbb8a8ed1b25c5754180e9c297dbf2dfc3f62e337244f296768cb101fe | 2026-06-03T16:48:45 | DS_puukty1cgl4q_0 | 1 | VASP 6.4.2 | DFT-PBE+U+D3 | -187.838176 | [
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[
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[
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[
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[
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[
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[
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0.0035181961959671357,
0.0028408851704409795
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] | false | null | null | null | null | null | 4.675849 | 1.968119 | null | CO_3d29a5dde236a6fcc04c31a1e | 3d29a5dde236a6fcc04c31a1e13c06f5b45368261950b194861c3e1269e8529762e03eb1d523757b93e6c63052f90e49bff72fb8fc46447cce1df51bf7a0dd3c | 54724d772eb4ae310da301f207ebbda28cbd36dc450ee00deb644296122108d9bc7ba98ac3c025774cd57ad0b24abf44ac76a8c691ef8579ad92740a93a430c3 | [
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[
4.12458085342073,
3.99626650681126,
2.31287324981557
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[
0.0600042548... | [
true,
true,
true
] | Ce8O16 | CeO2 | A2B | [
"Ce",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
58,
58,
58,
58,
58,
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8,
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8,
8,
8,
8,
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8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"CeO2_Surface_Oxygen_Vacancy_MLFF__111_2L0V__82"
] | 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_0521aecaf3e314173bec981cb | 0521aecaf3e314173bec981cb9ce58d6860a10a181c4dcd3ddf0c797a892d513648a4a44522b4eb4cca1086c8a142fc27cbbd3914e45cc9d185302153ddded04 | 2026-06-03T16:48:45 | DS_puukty1cgl4q_0 | 1 | VASP 6.4.2 | DFT-PBE+U+D3 | -187.597451 | [
[
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0.59181206845778,
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[
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2.39602348488178,
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[
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[
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[
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[
0.00008853698815836073,
0.0036944647353876993,
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] | false | null | null | null | null | null | 5.552417 | 2.037976 | null | CO_94078d484eed4ebee94075592 | 94078d484eed4ebee94075592f1d5e3db3b02911fc611f05c6e6e7af3313dca9d23ad3c4ce6dce4e7da6b09c8450285f3bd65126c26bae9623705ba3fa985e57 | 03d9ad2d73165ff7afa063d7d752d0c7010da4832200d46029240af9b5a779f4efe1db88edf9b102f680aba1521503bec1c15342490f39c3d4dec99ea60907fa | [
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[
4.1388342644065,
3.99577030266761,
2.3071212740576
],
[
0.0503176728437... | [
true,
true,
true
] | Ce8O16 | CeO2 | A2B | [
"Ce",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
58,
58,
58,
58,
58,
58,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"CeO2_Surface_Oxygen_Vacancy_MLFF__111_2L0V__83"
] | 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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