Published October 13, 2022
| Version v1
Dataset
Open
Energies and descriptors of two-polaron configurations in Li4Ti5O12
Authors/Creators
- 1. Department of Earth and Environmental Sciences, Ludwig Maximilian University of Munich, 80333, Munich, Germany and Department of Chemistry, Technical University of Munich, 85748, Garching, Munich, Germany
- 2. Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA
- 3. Chair for Theoretical Physics VII and Bavarian Center for Battery Technologies, University of Bayreuth, Universitätsstr. 30, 95447 Germany
Description
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).
Notes
Funded by:
German Research Foundation (DFG): Grant Nos. OB 425/9-1, KI 2558/1-1