Data supporting "Solar wind-induced oxygen vacancies nucleate nanophase iron in lunar regolith"

This dataset contains density functional theory (DFT) calculation outputs supporting the publication “Solar wind–induced oxygen vacancies nucleate nanophase iron in lunar regolith.” It includes convergence tests, distance-dependent optimization data, total energy evolution during structural relaxation, and atomic coordinates recorded throughout the optimization process. These files document the computational workflow used to analyze defect formation and local structural changes in Fe-bearing silicates under solar wind–induced conditions.