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[
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[
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PO_53f78d668b4a17245f1a4c487 | 53f78d668b4a17245f1a4c4877c3cd47144bd8c74de3aaeb0058a3c1f22c4e06efc31e8cd90d874fa529c19b23b034877cb58e2a75ee42e7ef6a62db4e53febb | 2026-06-03T16:48:45 | DS_puukty1cgl4q_0 | 1 | VASP 6.4.2 | DFT-PBE+U+D3 | -186.602315 | [
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[
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PO_423db9de726cbc43d9a3ce2e0 | 423db9de726cbc43d9a3ce2e0c105a98c971d9ae8db3716aa3790b776c08a9acbcdbf0460628ea4e1c964183391546d553ef1510a5084a131080e63d82c2c8f3 | 2026-06-03T16:48:45 | DS_puukty1cgl4q_0 | 1 | VASP 6.4.2 | DFT-PBE+U+D3 | -186.181403 | [
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[
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PO_92f3d732a659952ac62072562 | 92f3d732a659952ac62072562e1188db2d445fa55dc30ef94feb1e3f05c3ee4f10c4cd720e4556ff8a2eb189487c719d4c03d9351978cc71a51dc1d44a806f6f | 2026-06-03T16:48:45 | DS_puukty1cgl4q_0 | 1 | VASP 6.4.2 | DFT-PBE+U+D3 | -185.708512 | [
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[
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PO_0d526726653fd766d3a42126f | 0d526726653fd766d3a42126f0108ce655842e1640c49ad2e97537410b45622ee726e9ba02f0eb6e173db9d220a85039e2f88e5d318bef7caf1c587160b77873 | 2026-06-03T16:48:45 | DS_puukty1cgl4q_0 | 1 | VASP 6.4.2 | DFT-PBE+U+D3 | -185.430402 | [
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[
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[
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[
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[
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[
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PO_85f130469821468ffd2482375 | 85f130469821468ffd2482375d74f13e6e134e2f5b6615aabb3cb5b54de6e9855d61a68efd88d728d9b36fb2c1c44fe72e219ac18c46206689a72ac33420b3f9 | 2026-06-03T16:48:45 | DS_puukty1cgl4q_0 | 1 | VASP 6.4.2 | DFT-PBE+U+D3 | -184.470445 | [
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PO_56b8d038a76b99afd0119e3cd | 56b8d038a76b99afd0119e3cdb7ad10da7aac41e7010986b6ea03e76e7b31021e04f297f100954e486db8c683580e9f59be8c9a31b2998d34d25b78ab0e731a8 | 2026-06-03T16:48:45 | DS_puukty1cgl4q_0 | 1 | VASP 6.4.2 | DFT-PBE+U+D3 | -184.194837 | [
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[
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true,
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PO_f0ac0c807ccca79627ac58380 | f0ac0c807ccca79627ac58380e399015b69cdec36bba1c7fb5f9193e57de3e94f5cf60aff2c9fd65034eeef011b755d7f1b8328b7e91c7ffab6bf0a4955d802d | 2026-06-03T16:48:45 | DS_puukty1cgl4q_0 | 1 | VASP 6.4.2 | DFT-PBE+U+D3 | -183.599021 | [
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[
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PO_02633c3fdeebcd2a7a237eccc | 02633c3fdeebcd2a7a237eccccea8876e0a31c790c124958091b47131962ce14889cf91edf6fd8110706750184e565d56f56cad97f6895a5d8c4fe7b7a5f90cc | 2026-06-03T16:48:45 | DS_puukty1cgl4q_0 | 1 | VASP 6.4.2 | DFT-PBE+U+D3 | -184.126047 | [
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[
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[
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] | false | null | null | null | null | null | 5.575341 | 2.157067 | null | CO_7064d03bc9845b76b59d69a2f | 7064d03bc9845b76b59d69a2ff3592ea368bed1baa7015f6e7532c49ec5b6a2494d0552688be6695113acb086d344b2006cfe5b7e129e56ff6a65009699ddf44 | 00ea4ccf4a4327f8f4d141eee71635086f62a2d1dcd68a900d3c9aafb48943114ed424bb9c621d28648e3c5c40afee1f287a8da6becad44841e103023ca22cbe | [
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[
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[
7.30305782833... | [
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true,
true
] | Ce8O16 | CeO2 | A2B | [
"Ce",
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0.3333333333333333,
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] | [
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PO_3f07f0d719df2af404513ba68 | 3f07f0d719df2af404513ba689aad67cdfd9d1cc8efbd8fa97c052ba7514e43a41fd83203967fb6f87452e57f938266f8326cca665118099c1f3bdc2b1920b20 | 2026-06-03T16:48:45 | DS_puukty1cgl4q_0 | 1 | VASP 6.4.2 | DFT-PBE+U+D3 | -183.536861 | [
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[
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0.431081352812242,
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[
1.59... | [
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] | false | null | null | null | null | null | 4.263262 | 2.051831 | null | CO_94a2a602a3380f4fe557bc99f | 94a2a602a3380f4fe557bc99f5f97cee67f75dd9a75f452047d8cb9dd59a9d37eadafdf6ab92860590455d42c1c1c8feef184f0d963be9a55540d308c80161f7 | bcbaedef01536c7a59a1dbe8e974435a938a899bccd72118c7d38fa05718c50a1dab371062569439199ab466d510910e2f8db902dd77c31034055840456583be | [
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3.51556152722699,
3.69707303964961,
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[
7.2880283763... | [
true,
true,
true
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] | 24 | 2 | 3 | [
1,
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"CeO2_Surface_Oxygen_Vacancy_MLFF__111_2L0V__182"
] | 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_5874104ed9335dea7ca51e298 | 5874104ed9335dea7ca51e2984852478aab239d195b051a24b7db3312aca868b1343306e13c6d4ad28d6d2e09020fd6988ba18c0f6af8711adbf2ced00d7f583 | 2026-06-03T16:48:45 | DS_puukty1cgl4q_0 | 1 | VASP 6.4.2 | DFT-PBE+U+D3 | -182.950866 | [
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[
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0.004381150951198351,
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] | false | null | null | null | null | null | 5.206237 | 2.164286 | null | CO_491553f7b6e236223bf2777fc | 491553f7b6e236223bf2777fc8bfe375572effbf8c46c1c8288cad01016bdc4efc35cb9d00fe476c223b1363128fc5c2e38fdf9308a0a1bcaadd1c6cf16e494e | e7639617b7053a51475e47f4ed0e1ae1869c54476572fb59d109609fe30b3be9a13495072fe81a59f188af27749e8c37b2678f402d0ebd6b6a89d426a674bb29 | [
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[
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3.70793811245376,
3.13162078653473
],
[
7.2777185547... | [
true,
true,
true
] | Ce8O16 | CeO2 | A2B | [
"Ce",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
58,
58,
58,
58,
58,
58,
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58,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
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8,
8
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"CeO2_Surface_Oxygen_Vacancy_MLFF__111_2L0V__183"
] | 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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