Energies and descriptors of two-polaron configurations in Li4Ti5O12
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资源简介：
This dataset contains structures, distance descriptors and relative energies of two-polaron configurations in a defected 2×2×1 supercell of Li4Ti5O12. Structures are given in ASE-readable xyz files in the archive lto_bulk_polaron_structures.tar.gz. Distance descriptors and energies are contained in a csv (tab separated) Training+Test-data.dat. Data is thereby separated into Training and test data. Energies in part computed from the given structures and in part extracted from J. Phys. Chem. Lett. 11, 2535 (2020).
创建时间：
2023-07-25
