Database containing all computationally generated data for AI-driven research in solid state electrolytes
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Cubic LLZO DFT Database (with 11_45 Li site occupancy)
Dec 29, 2024
Yang, Jack, 2024, "Cubic LLZO DFT Database (with 11_45 Li site occupancy)", https://doi.org/10.7910/DVN/CZPSYC, Harvard Dataverse, V2
This database contains data for all cubic phase LLZO with a specific Li 24d:96h site occupancy ratio of 11:45. These data can be used for training AI models for atomistic modelling. The starting structures are obtained from the paper:J. Phys. Chem. Lett. 2023, 14, 10257−10262 More specifically, this set contains 65,958 structures in total, and DFT...
sampler_part_10.tar.gz
Dec 29, 2024 - Cubic LLZO DFT Database (with 11_45 Li site occupancy)
Gzip Archive - 268.4 MB - MD5: d19508d40f4988ca246b8f6f18a0b065
Data
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sampler_part_11.tar.gz
Dec 29, 2024 - Cubic LLZO DFT Database (with 11_45 Li site occupancy)
Gzip Archive - 268.4 MB - MD5: 87a0310cd771fd3463524614f9382530
Data
My description.
sampler_part_12.tar.gz
Dec 29, 2024 - Cubic LLZO DFT Database (with 11_45 Li site occupancy)
Gzip Archive - 268.2 MB - MD5: 6bc33858e0f24ff51909fe11cdd20b6f
Data
My description.
sampler_part_13.tar.gz
Dec 29, 2024 - Cubic LLZO DFT Database (with 11_45 Li site occupancy)
Gzip Archive - 268.4 MB - MD5: 928b8f32adaa6a405fe18d92226b6c07
Data
My description.
sampler_part_14.tar.gz
Dec 29, 2024 - Cubic LLZO DFT Database (with 11_45 Li site occupancy)
Gzip Archive - 268.2 MB - MD5: 915f687c504ea795dfc1344ecca56840
Data
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sampler_part_15.tar.gz
Dec 29, 2024 - Cubic LLZO DFT Database (with 11_45 Li site occupancy)
Gzip Archive - 268.2 MB - MD5: 5f30eb277d6ba71a1de61f53c984aa0b
Data
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sampler_part_16.tar.gz
Dec 29, 2024 - Cubic LLZO DFT Database (with 11_45 Li site occupancy)
Gzip Archive - 268.4 MB - MD5: b24ba988b2114322e9786a8f0bd2f5d8
Data
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sampler_part_17.tar.gz
Dec 29, 2024 - Cubic LLZO DFT Database (with 11_45 Li site occupancy)
Gzip Archive - 268.4 MB - MD5: 8ad6d710b17c10c29ebb703b00527c86
Data
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sampler_part_18.tar.gz
Dec 29, 2024 - Cubic LLZO DFT Database (with 11_45 Li site occupancy)
Gzip Archive - 268.2 MB - MD5: 64f1ceb60832795d5926e33776acf0a5
Data
My description.
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