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],
[
5.66480579556261,
6.83292670370178,
23.1821985901926
],
[
5.5289511066838,
1.36939529073611,
3.8459319899284
],
[
1.53727882330794,
7.67847054990377,
4.7970596238305
],
[
6.7912816456479,
... | [
true,
true,
true
] | Ce12O23 | Ce12O23 | A23B12 | [
"Ce",
"O"
] | [
0.34285714285714286,
0.6571428571428571
] | [
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
] | 35 | 2 | 3 | [
1,
1,
1
] | [
"CeO2_Surface_Oxygen_Vacancy_MLFF__100-Ce_3L1V__236"
] | 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_9432d8f0906d31a5687715915 | 9432d8f0906d31a568771591510fdd13444f9e896f6bc42ffc1e064d738617c2bfb2fd35bec5589bdf982ac0625f27b277bee189c7834492301e84365ecf7976 | 2026-06-03T16:48:45 | DS_puukty1cgl4q_0 | 1 | VASP 6.4.2 | DFT-PBE+U+D3 | -254.567074 | [
[
2.81013537743942,
-1.45099717541958,
0.235130946591289
],
[
0.443182916293902,
0.608395091468445,
3.24124114528242
],
[
-1.33122371511617,
-1.82948632577688,
-1.95921799712393
],
[
0.512228482847963,
1.66179263200943,
-0.370125500979356
],
[
1.09... | [
[
-0.0029603503533117653,
-0.005953883160499243,
-0.004820352484721958
],
[
-0.005953883160499243,
-0.012746963269994062,
0.0031189092992767197
],
[
-0.004820352484721958,
0.0031189092992767197,
-0.0036445294520820785
]
] | false | null | null | null | null | null | 5.663451 | 2.474625 | null | CO_57e22cd2ac02a59576cfae439 | 57e22cd2ac02a59576cfae4398251d7829b064261907807dbe2a6f034ad1e2f301fb0bb065988b8843bcff1851123a6613214eb78f9d352e36cb806fc457ddbe | b0a3193b825456d56aeb09c0eb1ee2ecf5f8af0500bd8882b6ceaabce8133691d51f8cfc2094284b306566502d23129da7a9f07643d144fee37073c74be83819 | [
[
7.749890321805,
0,
0
],
[
0,
7.749890321805,
0
],
[
0,
0,
23.22
]
] | [
[
1.81929798074313,
5.82093596983849,
22.8554021846008
],
[
5.59268699095959,
6.83433128920049,
23.1018474983703
],
[
5.49764549833088,
1.41092069400936,
3.90445061670231
],
[
1.54761483406131,
7.69087226347444,
4.76957753965095
],
[
6.914992672264... | [
true,
true,
true
] | Ce12O23 | Ce12O23 | A23B12 | [
"Ce",
"O"
] | [
0.34285714285714286,
0.6571428571428571
] | [
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
] | 35 | 2 | 3 | [
1,
1,
1
] | [
"CeO2_Surface_Oxygen_Vacancy_MLFF__100-Ce_3L1V__237"
] | 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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