Structure of SAA for C-H dissociation from DFT

This collection on Figshare contains the CONTCAR files for over 600 different single-atom alloy (SAA) compositions, derived from density functional theory (DFT) calculations. These files represent the optimized geometries of various SAA surfaces, crucial for studying C-H bond dissociation energy barriers. Each file corresponds to a specific SAA composition, providing the atomic coordinates and lattice parameters that define the optimized structure of the surface under study. This dataset is fundamental for researchers looking to understand the surface properties and catalytic behaviors of SAAs, offering a robust basis for further computational studies and machine learning model training in catalysis and materials science.