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[
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] | false | null | null | null | null | null | 5.473277 | 1.935038 | null | CO_49ff4d1afded2a55c01bd59b2 | 49ff4d1afded2a55c01bd59b22ce43234b9806ac3397e6442be6f20280407a316a45aa21a0a83ff4395873f6a4aee4901fbed40b70329c172d6e36a4406f9b14 | a67d05330566c828b2f16274a0e388ba14ffbf5354db01f82453eb4ba91f25cae1edb248d23de3cff8aa2f20b3080a909bc2cac62de2e28fc4e3116b8a5cb435 | [
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[
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[
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[
2.10191677394285,
7.5435067032646,
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[
6.27650904351041,
7.21166301198406,
5.06410485708213
],
[
1.8043864163105... | [
true,
true,
true
] | Ce8O16 | CeO2 | A2B | [
"Ce",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
58,
58,
58,
58,
58,
58,
58,
58,
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8,
8,
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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__97"
] | 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_19691f5e700bf7a7d8355008d | 19691f5e700bf7a7d8355008d9994dc950beccafdac4b247459fbd5704b8533313fb1ac0576cf16b75f34127d569ed5711ace948c959a11e79f15f3d267bd6a9 | 2026-06-03T16:48:45 | DS_puukty1cgl4q_0 | 1 | VASP 6.4.2 | DFT-PBE+U+D3 | -179.292241 | [
[
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0.564175315525698,
2.1607355333388
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[
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0.131347208159916
],
[
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0.569195509227752
],
[
2... | [
[
0.006214187519202646,
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0.0015933176293240479
],
[
0.0000520039768006838,
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[
0.0015933176293240479,
-0.001041444246509155,
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] | false | null | null | null | null | null | 6.305969 | 2.050005 | null | CO_39f723a4123cb83073670306d | 39f723a4123cb83073670306ded725d41323dd9ddc93324b47b4237947c6a40b230462f7f2bc90878773a2f26a652d37f2c1f313855cf7a509a94fa29de3f613 | 5371903b06282a3d8eceddcfffab02ed8205cdb29dc9d2690903e591616c7a6a88add4652b7f4999781f952bcd403c7ad26a3aa21a998eea5ef4eca3fad282d2 | [
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[
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[
6.2323876718856,
7.19639765299835,
5.10579568076821
],
[
1.73714553534627... | [
true,
true,
true
] | Ce8O16 | CeO2 | A2B | [
"Ce",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
58,
58,
58,
58,
58,
58,
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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__98"
] | 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_fc5fc203c56c8a150e117a6d0 | fc5fc203c56c8a150e117a6d00e0adec0c7da865d7f33dbfd469a0e8e7907e27d2a338d335b0e9bdd06357665df184c38c9a558c02832321584356414ac4e0f5 | 2026-06-03T16:48:45 | DS_puukty1cgl4q_0 | 1 | VASP 6.4.2 | DFT-PBE+U+D3 | -179.8465 | [
[
0.744642598058081,
-2.14600914105392,
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[
0.899402243190854,
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0.995096217816085
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[
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0.145077191314296
],
[
0.207709531402342,
0.254000151089177,
0.723185723788725
],
[
... | [
[
0.0036212581677800065,
0.0006480477721118237,
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],
[
0.0006480477721118237,
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],
[
-0.002364699471654386,
-0.0018837436940705046,
-0.004969479098434545
]
] | false | null | null | null | null | null | 4.180515 | 1.899754 | null | CO_cdbd413bc036e7c66f1f0f951 | cdbd413bc036e7c66f1f0f951a9e1e6881c3a1d850e70b4883e7437b9800c48dcb3235b3cb7dcf6f8999228b580d90f1af7a63ba1cde3ebc1f4d0e2cbfaaa9f8 | 90a68341d02dcca72a3cc35d1accdc188e440cb562dd7227dd5d6c0152156a25d51d6e8e1bff85c4904b674faa6c48e0bc8534e10ab65782f6aa627cb6852a0f | [
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[
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[
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[
2.08618186635411,
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4.20147313109715
],
[
6.18864484810011,
7.17756511889579,
5.16553380075245
],
[
1.692698500496... | [
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__99"
] | 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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