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[
-0.001915374126447121,
0.004815510126642219,
-0.00010966261958653656
],
[
-0.002162566769861513,
-0.00010966261958653656,
-0.006176909449353807
]
] | false | null | null | null | null | null | 3.339905 | 1.593384 | null | CO_22050ee80cab6874701178e96 | 22050ee80cab6874701178e9619784f901e2db4efe0fa4e97ca4e077b2dc667582ed8a9371d69d6432ada3319c84da712fea87aa4d478abf600d5043ce5e5d7d | d60877e56d40ead1e35adc30307dde04dcb8f8a981a2258e6fc75e436f3f02844c4c217cd69ab24d415a0b52e7e7caa7767cf8e8bd27201a8a167621e2f67fda | [
[
7.749890321805,
0,
0
],
[
0,
7.749890321805,
0
],
[
0,
0,
23.22
]
] | [
[
2.0068114012111,
0.200771942524762,
1.76460261650089
],
[
6.00524345430744,
3.8754734119765,
1.67517362542845
],
[
0.123435202083513,
1.98059696259824,
4.09479786920037
],
[
4.08060863551187,
2.02504768999939,
4.154365190851
],
[
0.17004345115002... | [
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__37"
] | 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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