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.本数据集包含密度泛函理论（density functional theory，DFT）计算结果，为发表于《太阳风诱导氧空位在月球风化层中形核纳米相铁》的学术论文提供支撑。数据集涵盖收敛性测试、距离相关优化数据、结构弛豫过程中的总能量演化，以及整个优化过程中记录的原子坐标。这些文件完整记录了用于分析太阳风诱导条件下含铁硅酸盐中缺陷形成与局部结构变化的计算流程。