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PO_c2e4415a40816c67bde9fee91 | c2e4415a40816c67bde9fee91b8ab8831a96575fc61372c7b2183a6df8c0355fd5c7d64180da61014dbadd54c979925478711ac836962dfa370987b134830e79 | 2026-06-03T16:48:45 | DS_puukty1cgl4q_0 | 1 | VASP 6.4.2 | DFT-PBE+U+D3 | -178.993503 | [
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[
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[
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PO_60fcdef3ceebb7e257b8ac215 | 60fcdef3ceebb7e257b8ac215ad684f6eb8dff885bfa43b1f9173c8bd026dba65608658ddbdb29ddd34eba0f9b6ced381c9908df8c02ad304d68a7fe03b23e95 | 2026-06-03T16:48:45 | DS_puukty1cgl4q_0 | 1 | VASP 6.4.2 | DFT-PBE+U+D3 | -179.020682 | [
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] | false | null | null | null | null | null | 6.937633 | 2.645288 | null | CO_f3241bf0cd8bf6a3659ea3269 | f3241bf0cd8bf6a3659ea3269cff80c7087d869531107f0caf620699ca9ed43084d043ada9d158cc3e7b32fa175ee0fedec3d8d9dac88cd63aa85107891054ff | c06fe60f64e3b9a05179b72451912edffa2ada10d183551360b16bca1d667d2544c93723477ce52d9cdb0e4fd1b2f96bde8daef93222a7bde0c2235feb17c638 | [
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[
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[
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],
[
3.80455816368824,
6.20540479963804,
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],
[
1.52626048475608,
7.52829626181397,
5.17813633366022
],
[
5.23651916730226,
7.33549589848669,
6.31117760079374
],
[
0.73079171772... | [
true,
true,
true
] | Ce8O16 | CeO2 | A2B | [
"Ce",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
58,
58,
58,
58,
58,
58,
58,
58,
8,
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__100-Ce_2L0V__197"
] | 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_8dc79e2841e43fb6a869da319 | 8dc79e2841e43fb6a869da319241637b094c6ffb557dfaa571e26c839eb1ba0926ae02a9e3a49a1757dbe2d7bb28eb6d29d5cd5f14ae129b2e011b58c4164d0f | 2026-06-03T16:48:45 | DS_puukty1cgl4q_0 | 1 | VASP 6.4.2 | DFT-PBE+U+D3 | -175.895851 | [
[
6.67889510806516,
2.26834248211768,
1.66703262808525
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[
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2.23666352556048
],
[
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0.197071750651641,
0.93289315632511
],
[
1.12696748947558,
-0.629141427080071,
4.01173998117531
],
[
-1.9421... | [
[
0.004270612964978518,
-0.0007994657651268981,
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],
[
-0.0007994657651268981,
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-0.0004216251108343405
],
[
-0.0022248024480627103,
-0.0004216251108343405,
0.001762729488623705
]
] | false | null | null | null | null | null | 7.247897 | 2.718458 | null | CO_2b05395fd105deaed0d100fd0 | 2b05395fd105deaed0d100fd0f62a48a6196e15db293bbcfd2c518ac5eec2346ac11c81c11bc936448b0bcb52912b396312c9d561d56044849a2d19eeb80fb30 | 78a9161a21b8ea2e7dc37f70473f44e8d27c3317748cefad3fbff2dd0d4864606acd11854bd3a2f8882e2cf06df57720bedb0fe4753b854c47574629af596613 | [
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[
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[
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2.96186575376109
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[
1.53679759751824,
7.5519787955584,
5.15659341322447
],
[
5.1198206866954,
7.40522968958083,
6.32101359399632
],
[
0.69813950495985... | [
true,
true,
true
] | Ce8O16 | CeO2 | A2B | [
"Ce",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
58,
58,
58,
58,
58,
58,
58,
58,
8,
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__100-Ce_2L0V__198"
] | 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_bdc4e402874508234e9025b1d | bdc4e402874508234e9025b1d4eecc57a65752adc74067a8dbbad25429ee61971a354220877725776307536e894424a0b690459e4bd3f4ce74086d749a5a8958 | 2026-06-03T16:48:45 | DS_puukty1cgl4q_0 | 1 | VASP 6.4.2 | DFT-PBE+U+D3 | -175.491181 | [
[
6.68243051709593,
2.80491083936907,
-0.374874932893713
],
[
0.791337871280332,
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],
[
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0.370216102600559
],
[
2.37524636631164,
-0.618965564277321,
3.06344234477124
],
[
... | [
[
-0.0009945364050566853,
0.0003949644146354729,
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],
[
0.0003949644146354729,
-0.005867034202075626,
0.002738480592613426
],
[
-0.0018211188786367728,
0.002738480592613426,
0.0028972846035225587
]
] | false | null | null | null | null | null | 7.256923 | 3.047583 | null | CO_53185e93c0006e3b763a0072f | 53185e93c0006e3b763a0072ff6dd8ceb9e97a12fabfdde6dd9a806826fae1e7db58e4f87633201664c5cb7d0c24c72f694cbfaa7a826d454a91076c033731b2 | 2e0aed9651ea309b0d9c46b90f04c902dac64feb0208c0e206167951f7ac0271d41c393425e45013e57d31fa070f54772e73c6f4485ffd5220abd1d927f9897e | [
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[
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[
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] | [
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[
3.81948215300505,
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3.01914935910579
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[
1.52227240456022,
7.57973893120807,
5.12128323718571
],
[
4.96935577872833,
7.46665139198325,
6.35338595695284
],
[
0.677002664548... | [
true,
true,
true
] | Ce8O16 | CeO2 | A2B | [
"Ce",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
58,
58,
58,
58,
58,
58,
58,
58,
8,
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__100-Ce_2L0V__199"
] | 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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