Energies and descriptors of two-polaron configurations in Li4Ti5O12

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).