Data underlying the publication: Hydride Accessibility and Reactivity in the Configurational and Stoichiometric Space of ß-Ga2O3 for CO2 Hydrogenation

In this work, we studied the configurational and stoichiometric space of ß-Ga2O3 and hydride reactivity in the context of CO2 hydrogenation. The dataset includes grand-canonically sampled and DFT-optimized structures (calculated using VASP), as well as detailed DFT calculations of surface hydride reactions with CO₂ to form HCOO species. The dataset also contains all necessary input/output files and Python scripts used for data processing and figure generation in the associated publication. A detailed README file provides further information on the dataset contents and organization.