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[
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[
1.472387029... | [
true,
true,
true
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"Ce",
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] | 36 | 2 | 3 | [
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1
] | [
"CeO2_Surface_Oxygen_Vacancy_MLFF__111_3L0V__309"
] | 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_af56b566c80e61f0bd724b6a2 | af56b566c80e61f0bd724b6a2eb1da89fa1128110627684bbcb4d4c231b06f0cf68d62da6c999deff8e00db537056901ab4363c6168c9d85ed6f4c1d9f1d92e9 | 2026-06-03T16:48:45 | DS_puukty1cgl4q_0 | 1 | VASP 6.4.2 | DFT-PBE+U+D3 | -257.744447 | [
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] | false | null | null | null | null | null | 9.660451 | 3.891738 | null | CO_3a1379cd9e024a0a5b3b4319d | 3a1379cd9e024a0a5b3b4319df388122ea36a43d11acee52d85e947bdea5ced297d5b56cea297f0d79a7a866ce16cdd3117500e00b0ad5d1a8b4d97c218604b9 | 39b6bdcb1ab5288d749c3ea1f95ce2e733fb7046b8cf8a6ead236ddc62ff56ff96afbb7f231c16095e8c1d839ecb5db7e090adfc28a690496aeef184b369e6b5 | [
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[
6.22824142550911,
2.51292703930898,
3.17155147336922
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[
1.50044945... | [
true,
true,
true
] | Ce12O24 | CeO2 | A2B | [
"Ce",
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0.3333333333333333,
0.6666666666666666
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] | 36 | 2 | 3 | [
1,
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1
] | [
"CeO2_Surface_Oxygen_Vacancy_MLFF__111_3L0V__310"
] | 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_f16c2da6c1b2ea73324fc9e3d | f16c2da6c1b2ea73324fc9e3d56b8f707064c7fd545b838cc838d4757e98231ac762b05ae7b19a27a835f37b90871d921a861d7540f791bb386f666afc19e0dc | 2026-06-03T16:48:45 | DS_puukty1cgl4q_0 | 1 | VASP 6.4.2 | DFT-PBE+U+D3 | -261.401479 | [
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[
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[
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[
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[
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0.007619512109748607,
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] | false | null | null | null | null | null | 6.696482 | 2.54074 | null | CO_d11aadf1d8bc3d70878d33a22 | d11aadf1d8bc3d70878d33a223f5bcffd99b755872079202588d7257d86a6c4aab74e01e5248fef05a47622039479919731cc8877e7ff09ea5c890fb0d379dee | 13ada79c87c00a30ba5102b18edd4686ffda5d8aa26933384e03b9786aab94f53d203d49e1cdb8a659cff126eb03b2a88527a9235aad7eac8e690f0f859eaeb9 | [
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[
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[
6.21776839613543,
2.559694529778,
3.21034019969755
],
[
1.53071598008... | [
true,
true,
true
] | Ce12O24 | CeO2 | A2B | [
"Ce",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
58,
58,
58,
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8,
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8,
8,
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8,
8,
8,
8,
8
] | 36 | 2 | 3 | [
1,
1,
1
] | [
"CeO2_Surface_Oxygen_Vacancy_MLFF__111_3L0V__311"
] | 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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