Cubic LLZO DFT Database (with 11_45 Li site occupancy)
收藏NIAID Data Ecosystem2026-05-02 收录
下载链接：
https://doi.org/10.7910/DVN/CZPSYC
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资源简介：
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 optimisations were only conducted on 19333 structures of them, which are deposited here with file name set_*.tar.gz
创建时间：
2024-12-29
