Energies and descriptors of two-polaron configurations in Li4Ti5O12
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This dataset contains structures, distance descriptors and relative energies of two-polaron configurations in a defected 2×2×1 supercell of Li<sub>4</sub>Ti<sub>5</sub>O<sub>12</sub>. 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).
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Zenodo创建时间：
2022-10-13
