Data for "Understanding the Electronic Structure of Y2Ti2O5S2 for Green Hydrogen Production: A Hybrid-DFT and GW Study"

Input and parsed output files for Y₂Ti₂O₅S₂ surface calculations, including the scripts used in slab generation, analysis and post-processing. The GW raw data is available upon request due to file size (approx 200GB in total), but the Questaal input files can be found zipped in the gw folder.