Name: LiTiO_Science_2020 Extended ID: LiTiO_Science_2020__Chen-Seo__DS_0pv4lpmx2ov3_0 Description: This dataset contains configurations of lithium titanate from the publication Kinetic Pathways of ionic transport in fast-charging lithium titanate. In order to understand the origin of various EELS (electron energy-loss spectroscopy) spectra features, EELS spectra were simulated using the Vienna Ab initio Simulation (VASP) package. For a specific Li in a given configuration, this is done by calculating the DOS and integrated DOS considering a Li core-hole on the position of the specific Li and calculating the EELS based on the DOS. The minimum energy paths (MEP) and migration energy of Li were calculated in various compositions, including Li4Ti5O12 with an additional Li carrier, Li5Ti5O12 with an additional Li carrier, and Li7Ti5O12 with a Li vacancy carrier. Authors: Tina Chen Dong-hwa Seo DOI: 10.60732/03896523 Calculated Property Types: atomic_forces cauchy_stress energy Elements: Be (0.03%) Li (23.04%) O (54.3%) Ti (22.63%) Methods: DFT-PBE Software: VASP Number of Configurations: 848 Number of Atoms: 149,914 Publication Link: https://doi.org/10.1126/science.aax3520 Data Source Link: https://doi.org/10.24435/materialscloud:2020.0006/v1