Energies and descriptors of two-polaron configurations in Li4Ti5O12

<p>This dataset contains&nbsp;structures, distance descriptors&nbsp;and relative energies of two-polaron configurations in a defected&nbsp;2&times;2&times;1&nbsp;supercell of&nbsp;Li₄Ti₅O₁₂. Structures are given in ASE-readable xyz files in the archive&nbsp;lto_bulk_polaron_structures.tar.gz. Distance descriptors and energies are contained in a csv (tab separated)&nbsp;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).</p> <p>&nbsp;</p>