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3.87759893917047,
1.9359626393936,
4.11271502395656
],
[
0.00322848394... | [
true,
true,
true
] | Ce12O24 | CeO2 | A2B | [
"Ce",
"O"
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0.3333333333333333,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
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] | 36 | 2 | 3 | [
1,
1,
1
] | [
"CeO2_Surface_Oxygen_Vacancy_MLFF__100-Ce_3L0V__1"
] | 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_1477a3e2e001006fff9afcf95 | 1477a3e2e001006fff9afcf953c5e49aa82c9f161291d56a371fadf5cb70791e27f217cb6e759e427b6fe0b79c90d4b2c53dd2660e5844b5dc51fac27f620bd0 | 2026-06-03T16:48:45 | DS_puukty1cgl4q_0 | 1 | VASP 6.4.2 | DFT-PBE+U+D3 | -276.707973 | [
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[
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] | false | null | null | null | null | null | 5.426749 | 1.525272 | null | CO_7b620a36b19103f3f4b4aa07d | 7b620a36b19103f3f4b4aa07dd0e1246d8e4fb739def288bdd843f3c131d085a639bf004476fc263567b287437a9aedb6514fae83d9ae6f2504e542f9addc414 | 1863356811213f5f0fa5ee60e04d17954529e4ca5ce446668fe5b2909b0529df30d313d5652062616ccc56399b5554e4596ab75931d14fac420258717f13f400 | [
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[
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[
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[
3.8798828291528,
1.93409403517343,
4.11521917853559
],
[
0.0064435521... | [
true,
true,
true
] | Ce12O24 | CeO2 | A2B | [
"Ce",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
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58,
58,
58,
58,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 36 | 2 | 3 | [
1,
1,
1
] | [
"CeO2_Surface_Oxygen_Vacancy_MLFF__100-Ce_3L0V__2"
] | 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_25dd4f6eb8a5c7ab320711e8d | 25dd4f6eb8a5c7ab320711e8d14a2b4c132840e10e00f1d5872c6ec4b3a488abd81e22379383b46571662624ab8193224461644ee6cfb9e055fb74e4fa9ea56a | 2026-06-03T16:48:45 | DS_puukty1cgl4q_0 | 1 | VASP 6.4.2 | DFT-PBE+U+D3 | -276.781704 | [
[
0.008746949647276158,
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[
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[
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[
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[
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0.00002427583652094406
],
[
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],
[
0.00002427583652094406,
-0.000005969046461632571,
-0.024562339061912304
]
] | false | null | null | null | null | null | 5.419355 | 1.528233 | null | CO_4d352742e85b0267e5556ebf9 | 4d352742e85b0267e5556ebf948d2e53d8f63909bf50199f5a2a8ec771b91e961390f41b3d5479efb05c12db7b5664fe89590b884c1a440fdbcb1bcfb17aaad1 | 4981f1dfbda7488f9da67e8bc18e61c618705c40699b8c8f3c9292be40c1498205ae3b3031c1635ff9e3288c59d5589c8b13652aabd94cd970f41a2b203a4943 | [
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[
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[
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] | [
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[
5.81325880027005,
3.87999397186418,
1.3663774252527
],
[
0.001500076290041392,
1.9345767180274,
4.10937755223102
],
[
3.88245948498428,
1.9325740253825,
4.11795034034336
],
[
0.00955434929... | [
true,
true,
true
] | Ce12O24 | CeO2 | A2B | [
"Ce",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
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8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 36 | 2 | 3 | [
1,
1,
1
] | [
"CeO2_Surface_Oxygen_Vacancy_MLFF__100-Ce_3L0V__3"
] | 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_ba5a4c47a051dd10b768a1f43 | ba5a4c47a051dd10b768a1f43b38477e7216b06671c4c07173d264efb8da901a53e8fda61e9eba124e7c3628fceab988377cbf636444ab690c03dce4d66dc0c5 | 2026-06-03T16:48:45 | DS_puukty1cgl4q_0 | 1 | VASP 6.4.2 | DFT-PBE+U+D3 | -276.870983 | [
[
0.01327653601822577,
0.03897289803241225,
5.2883227076567
],
[
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[
0.0624068511465041,
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],
[
-0.103284510858872,
0.09297405004320355,
-0.523980299409615... | [
[
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0.000029414715008200145
],
[
-0.00009184900942627337,
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-0.00001698139076650822
],
[
0.000029414715008200145,
-0.00001698139076650822,
-0.02462827681130079
]
] | false | null | null | null | null | null | 5.411219 | 1.529892 | null | CO_dab22320f00287804e0c3a53c | dab22320f00287804e0c3a53c21bbb753da9312b48d2d83cc33db679ce8fe07360f91bce6e8d1b68f0770cad87eb46f32a53bf7999288279ab808a1e68a712f8 | 8a0154225b53ef09cde55928398ac5226c95653d3f0bff6c6cfce7ef4ea0a3d0d9cd4b293900d2c6c3f3e2e40e7c55b36877f442c43ca2ee2c437a151691871e | [
[
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0,
0
],
[
0,
7.749890321805,
0
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[
0,
0,
23.22
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] | [
[
1.93760563379639,
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1.37756745563336
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[
5.8134992903935,
3.88178384304709,
1.36589312044407
],
[
0.002175757539488845,
1.93350556611619,
4.10933546417616
],
[
3.88491231243301,
1.93113227111374,
4.12036957696926
],
[
0.012773480... | [
true,
true,
true
] | Ce12O24 | CeO2 | A2B | [
"Ce",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 36 | 2 | 3 | [
1,
1,
1
] | [
"CeO2_Surface_Oxygen_Vacancy_MLFF__100-Ce_3L0V__4"
] | 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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