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PO_17189d76ae09cb541251f98f1 | 17189d76ae09cb541251f98f1d29a8de7e54bc1f0982da09b68cec062ecefd418e7d46571d88e05921797483d970b26741427b4c74c08256c5913b5697a311b8 | 2026-06-03T16:48:45 | DS_puukty1cgl4q_0 | 1 | VASP 6.4.2 | DFT-PBE+U+D3 | -179.976391 | [
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PO_52712a9c53f1c8e94aac8fd61 | 52712a9c53f1c8e94aac8fd615eaa41a9d6434edfbcca11d22a27ed7d82190925e6c5b5c2e93d9528808f720cdab33ecf96449e73afb66eeb4b5c3f310cf8f9e | 2026-06-03T16:48:45 | DS_puukty1cgl4q_0 | 1 | VASP 6.4.2 | DFT-PBE+U+D3 | -180.222799 | [
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[
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[
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[
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PO_f2068dcf6e00dde06fa01345e | f2068dcf6e00dde06fa01345e66dbff38e0ba64c06c2403c13d169aec896f7757d6039e1d5ae6aaea2332a5fe9e08396a45fae4d18ca1b6a32baf9b76331a9e3 | 2026-06-03T16:48:45 | DS_puukty1cgl4q_0 | 1 | VASP 6.4.2 | DFT-PBE+U+D3 | -174.232352 | [
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PO_481da2ba575791960d9533d13 | 481da2ba575791960d9533d1347a9b3f99433e84f07e7b01270c40e7f4cd105e81322430882a66569696604375651df3869505a65670c080be872612a957bb54 | 2026-06-03T16:48:45 | DS_puukty1cgl4q_0 | 1 | VASP 6.4.2 | DFT-PBE+U+D3 | -172.646969 | [
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[
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[
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[
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PO_357e8bd974f0117c439e072a2 | 357e8bd974f0117c439e072a230c91b4bc3495f660994da9cd480ee148d92021162f17880b75f57b2260d039ed5ca376fcdca0d590a43bbfd21732740dac0d55 | 2026-06-03T16:48:45 | DS_puukty1cgl4q_0 | 1 | VASP 6.4.2 | DFT-PBE+U+D3 | -171.981119 | [
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PO_6d10b5cb246b6495ecf38b2e6 | 6d10b5cb246b6495ecf38b2e65d5e740139ef6e5803ca04ccfe3ce24196b85dc1145edcc58a2fe137bd1e4badfe60a27e2c9e3b7a441212bc94ec3166bfcdb35 | 2026-06-03T16:48:45 | DS_puukty1cgl4q_0 | 1 | VASP 6.4.2 | DFT-PBE+U+D3 | -172.584856 | [
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PO_f39376212315e73c3ee0c5d73 | f39376212315e73c3ee0c5d7362db5074bc1deddcd60b172a13faf37ec9efa99d48f7f4d608596372909f08dd255accb9299b2808e9dbf807ccfac9edd22da62 | 2026-06-03T16:48:45 | DS_puukty1cgl4q_0 | 1 | VASP 6.4.2 | DFT-PBE+U+D3 | -173.240614 | [
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PO_47b210302196cd5c2c73f985d | 47b210302196cd5c2c73f985d1bf17667b7b1414557c9e20d1d8b0575e13828cc16e21e9c0714397b2e5477c8edec2ef4419623d84450e72e664d7af67d2ebbb | 2026-06-03T16:48:45 | DS_puukty1cgl4q_0 | 1 | VASP 6.4.2 | DFT-PBE+U+D3 | -172.059343 | [
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[
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[
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[
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] | false | null | null | null | null | null | 2.858703 | 1.752188 | null | CO_59ce1eefcb86b5476b665627c | 59ce1eefcb86b5476b665627c0a465f6a1e7a3c0d505274d3838e36fcea850d5a063420d32c8f409d925f6c727b8a9b23b2bf247e437cb6c66a0256adf00755f | 4b76587900d2470f07e2919ee2af8bc18fdc5fc8a21ba88b0c5fc7f61c2c7f860b52d87daf06caaeb1b2621c942ee26b04eb94488e925b046c0ce4485495180e | [
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0
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[
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[
0.136998277983773,
0.83106396032393,
3.74232289022849
],
[
4.37953944664506,
1.01387147007044,
4.17970148849158
],
[
6.82606356446928,
4.22844961512306,
2.48014359248734
],
[
2.64202478522221,
4.19853350475658,
3.15209079783212
],
[
5.77728367283... | [
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__111_2L0V__281"
] | 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_835b4fd389a8878774d792e6b | 835b4fd389a8878774d792e6b62fa8fd60803c83c7697fef726236eace6b92620ddbf48444ea5f690015157af070be4547b8854f25c3a589cfa8939f03436b1f | 2026-06-03T16:48:45 | DS_puukty1cgl4q_0 | 1 | VASP 6.4.2 | DFT-PBE+U+D3 | -175.304151 | [
[
1.78997049404564,
-0.426833468590602,
0.859075575474027
],
[
-1.27681210992589,
1.41783184018411,
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],
[
-0.32312047662793,
-0.850743167047464,
0.362198565114428
],
[
1.32789743562023,
-1.56775728657739,
1.79405197056976
],
[
-1.... | [
[
-0.0101539603501636,
0.00948825093836134,
-0.0035202936506847325
],
[
0.00948825093836134,
-0.00927275298319501,
-0.00344948648512523
],
[
-0.0035202936506847325,
-0.00344948648512523,
-0.010724853509647093
]
] | false | null | null | null | null | null | 5.09728 | 1.937893 | null | CO_cca5e1ff51b6516b0244ad69f | cca5e1ff51b6516b0244ad69f26e1d9f9333e5299d862ca63ab494794202ef9781c3396d3b1637db9952ba5d336851c9d7c55942749d3d256a0d51cf4a0977cd | 62ef3e1b811edaf77ec2f7c9c5ab261a2b51865321e17f9806a6bc423215d7d5a74766f6fb8439028e46ef8e8baaf8369246d5a0c3856942404c04db1dd02dbf | [
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0
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[
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[
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] | [
[
0.150594322039111,
0.945562413118233,
3.65589131428486
],
[
4.41172366676691,
0.992506751229506,
4.14270571761642
],
[
6.88524302346625,
4.27033074323569,
2.47443390231153
],
[
2.64259882937156,
4.18551122551341,
3.18138090522664
],
[
5.815642474... | [
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__111_2L0V__282"
] | 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_88179fa6cbe32dbfd7a1d9be3 | 88179fa6cbe32dbfd7a1d9be3aea2018a8e1e78c375ee32bdab6d721c28062fa9e3165439fd279850fc6effff0eaaf73c03d1cb5e36e48a1590990b11dbc89f7 | 2026-06-03T16:48:45 | DS_puukty1cgl4q_0 | 1 | VASP 6.4.2 | DFT-PBE+U+D3 | -175.051902 | [
[
3.1165284000459,
-4.03860106598496,
3.51690174398395
],
[
-0.875017678941244,
0.872195042107253,
0.777183882820288
],
[
-2.00753971334222,
-0.849692122651357,
0.03040501043480145
],
[
1.42772084310591,
-1.82934612442112,
1.76127505882092
],
[
-2.... | [
[
-0.003489666689076437,
0.010468313477218166,
-0.0010034841152463095
],
[
0.010468313477218166,
0.001024057404943972,
-0.008779789639575236
],
[
-0.0010034841152463095,
-0.008779789639575236,
-0.0006808593183565446
]
] | false | null | null | null | null | null | 6.355499 | 2.406453 | null | CO_b3fede9d795ffc7afe1d28f30 | b3fede9d795ffc7afe1d28f30fe81e7615c9506bc6df81741302c62cc67da7b4c9d9bb5dc9032bc865e1d8b98ff39a4f0bcd94ec015f13cd2a1c73bcfa8d7ad5 | 1cdba9982b794b315396a93fa4a49633d4018e1a25a9988f94cb073aede612d9b8d35b6bb051587e6df723d1c545376c2c8e4817127aed812f5a9734e8f8fa1c | [
[
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0,
0
],
[
0,
6.711601895226,
0
],
[
0,
0,
21.327758950318
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] | [
[
0.149313812024911,
1.07464014016163,
3.57677594610201
],
[
4.43313529590516,
0.987333247293586,
4.10117973814619
],
[
6.91945569031067,
4.30737582955412,
2.44198055806337
],
[
2.66325186355823,
4.20828432409574,
3.21318751507235
],
[
5.8604451766... | [
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__111_2L0V__283"
] | 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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