CASTEP input/output data for "First-principles study of Al substitution at Ga(II)-site in β-Ga2O3"

This dataset contains CASTEP input and output files supporting the manuscript COMMAT-D-25-03199, submitted to Computational Materials Science. It includes geometry optimization, elastic constants (−5 to +5 GPa), band structure, projected density of states (PDOS), charge density difference, and derived Debye temperature results. The dataset ensures reproducibility of the reported structural, electronic, mechanical, and thermal findings.