Data for: Unraveling the Electronic Control of Hydride Diffusivity in Oxyhydrides from Model Studies on BaTiO3−xHy

This dataset contains input and output files of the DFT package Vienna Ab initio Simulation Package (VASP) used to generate the results of the related article.
Several supercells and calculation settings are used with the aim to describe different degrees of electron localization in BaTiO3−2xHx. Specifically, the calculations consist of: cell optimization, density of states and band structure calculations, and nudged-elastic band calculations. The results, as discussed in the article, help to understand the impact of localized electron on hydride-ion conduction mechanism of the material.