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3.3660200073958
],
[
-3.24457244819031,
-0.673848140370027,
-3.49057273367078
],
[
4.76592630770245,
-1.29133116323971,
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[
-1.29461735589559,
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],
[
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[
0.010782168870532616,
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[
0.0006557490955115116,
0.012857125196043056,
-0.0007181832627026185
],
[
-0.005976357299896403,
-0.0007181832627026185,
-0.0030641893166583212
]
] | false | null | null | null | null | null | 4.957944 | 2.247395 | null | CO_85f2e0bb5ffb8e4378c0e37d3 | 85f2e0bb5ffb8e4378c0e37d3ed2a22549feba963a68d518f3f6ecf1887b6a24a7a70441e096c2960378b62b464c4a37e4714747b3375704b01700fb8d890c5f | 92b84f3cc848b5467dcaf970cb4ac988eeecc5f9b44e637d56c17d5e6c1be2d412372083a209ce46e31b5faf2a5a00feafb00252ed0c968f69cd027851b502fb | [
[
7.749890321805,
0,
0
],
[
0,
7.749890321805,
0
],
[
0,
0,
23.22
]
] | [
[
1.94043870626544,
7.57828806221065,
2.01590655495873
],
[
5.65686413332985,
3.69248534872764,
2.37512644977101
],
[
7.53192215891977,
1.83804155319976,
4.2448142069105
],
[
3.66694670280032,
2.03520342441375,
4.88047208493152
],
[
7.6573017796650... | [
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__137"
] | 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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