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[
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PO_29e08679ca5b52046383617b0 | 29e08679ca5b52046383617b0564a0a58cfe8748d10c99fa29a8eb457407d5199e72b854378ee03bbbd8ab05c7dc6651844c792b37bfca7f0758c95bd8d7a9f8 | 2026-06-03T16:48:45 | DS_puukty1cgl4q_0 | 1 | VASP 6.4.2 | DFT-PBE+U+D3 | -172.068351 | [
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[
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true,
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PO_4354014a1a315a8139c9cf196 | 4354014a1a315a8139c9cf19668c5885e46191e815c75b12987b45c266682da7e201b36b93ea44305ff8ead982ed9ad4032a19bd2c5dfc2ecd6012df7ae3e388 | 2026-06-03T16:48:45 | DS_puukty1cgl4q_0 | 1 | VASP 6.4.2 | DFT-PBE+U+D3 | -170.023181 | [
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[
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PO_049ec3b59e3d6bd24ad4706f0 | 049ec3b59e3d6bd24ad4706f02646a3d2b1b382401f9c19d1d08a598c5831b62d10b45ec6bd950968f33de0c7c80b8135935e4eff9eec06a59b31aaaa05bef63 | 2026-06-03T16:48:45 | DS_puukty1cgl4q_0 | 1 | VASP 6.4.2 | DFT-PBE+U+D3 | -169.106937 | [
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[
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PO_ba1b52a1dcb170b723a4ade8d | ba1b52a1dcb170b723a4ade8df6e7025a9bb87478857b8d8924af86809bb1f357ee2dde121b7cd6f4633efc58226719c3641c90f8e893f436ba2638abb77a916 | 2026-06-03T16:48:45 | DS_puukty1cgl4q_0 | 1 | VASP 6.4.2 | DFT-PBE+U+D3 | -169.270174 | [
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[
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[
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[
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PO_64cd3c74c6df7566b6fae61f0 | 64cd3c74c6df7566b6fae61f04231e671ed280a2cd71acbe58af5fe96e7bd209c4064f8d7419f678b3f7b4d470728630413e1a76a4070fec53b6efb899cf6793 | 2026-06-03T16:48:45 | DS_puukty1cgl4q_0 | 1 | VASP 6.4.2 | DFT-PBE+U+D3 | -168.046909 | [
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[
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] | false | null | null | null | null | null | 3.959994 | 2.074481 | null | CO_12bfc9619760abd1e0053e319 | 12bfc9619760abd1e0053e319e3de42383cc0a48bdb6ddb435bea25407a29094ead973bea9dd8cc461ad07be030b5f198929bb8d73f3cf432dbbde34e0bd1d1d | 35420929fb56700bb5f01199734b60fad2fe4e09243b3bcfb3de6758a3921891d4f579708e59ac8c20e4ec9701938ff96c8f89be3081060c44a66da40c9fe771 | [
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[
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[
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[
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1.60709884633531,
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[
5.08123838433722,
0.510140371644832,
6.73909538733428
],
[
6.936605325332... | [
true,
true,
true
] | Ce8O16 | CeO2 | A2B | [
"Ce",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
58,
58,
58,
58,
58,
58,
58,
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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__297"
] | 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_ea00f2046aaae93855bc98bc8 | ea00f2046aaae93855bc98bc8c6c6425bb85f0d575b8c9db0ff9c160dbe8a49705ce84f7cab1a811cbc7bd50bf43c1e45d5638d50723ac745a87e4679f6827a4 | 2026-06-03T16:48:45 | DS_puukty1cgl4q_0 | 1 | VASP 6.4.2 | DFT-PBE+U+D3 | -167.271157 | [
[
0.951949156129457,
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[
0.03167243179132729,
0.300854329348204,
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[
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3.44977755212661,
1.68578982527642
],
[
1.07658864339229,
-0.467635642128941,
-1.10160009302394
],
[
... | [
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[
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0.0021473283292282393
],
[
0.0005652697452742953,
0.0021473283292282393,
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]
] | false | null | null | null | null | null | 3.839677 | 1.722753 | null | CO_33cb4abee3b59e6857ac4a8ed | 33cb4abee3b59e6857ac4a8ed0c8695e9c39676dfa61dd7be35d3bc045dc2e7092c045feb93664cd757a8b89369e9f4f28e123c6a11fff0550dfbae5dd1e2c04 | aa450c0b7756a2d5b08b78ff38be7f3be71e8918bb5b1c9c4ce9f7875d97290ce8512fd53b86d69fb2ff9a27a77c4f140424a01ba6ef810a04e323ddf4441327 | [
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[
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[
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4.44084653611564
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[
5.11522225327896,
0.340856121814541,
6.71173918179272
],
[
6.760533792... | [
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__298"
] | 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_f28af459dbd1029dee674dcb7 | f28af459dbd1029dee674dcb7bc957a4dfabd98f555a6da25e67da794d2e14dc1458ddaf74955035c7d834c0b554a6e61a3b96b5e51f1c865a2382af4f868710 | 2026-06-03T16:48:45 | DS_puukty1cgl4q_0 | 1 | VASP 6.4.2 | DFT-PBE+U+D3 | -164.383504 | [
[
1.18724835676344,
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0.240846027587261
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[
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0.352995456982714,
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[
0.372625242913837,
4.61324500383547,
0.621605370281982
],
[
0.30755351986046,
1.29974689687446,
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],
[
1.8578... | [
[
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0.0006858504853330339
],
[
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-0.0003355244439080845
],
[
0.0006858504853330339,
-0.0003355244439080845,
-0.005772420789444284
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] | false | null | null | null | null | null | 8.267227 | 3.085099 | null | CO_0f2ea207309ffbad9a810d4de | 0f2ea207309ffbad9a810d4de282c46125985cab63604cba0a7e82bba303bea7ac6262c235052489157eec5f77c3754502e5a98531eccfe54a4940c1d3e5b6b6 | 563dd86340f09ba6fc4d51aa1065b75f27032e2038014917344ca67d059b015e840c291a85bb22b99291248115f4c2b1ad4a3ee7492220194e2eef6631c50f1b | [
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[
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[
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[
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[
1.47282553173335,
0.160917285339239,
4.44319954517562
],
[
5.13286482172809,
0.207392343782118,
6.69718880612451
],
[
6.62440705395... | [
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__299"
] | 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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