Replication Data for: Iron-Water Interface at Different Electrochemical Condi...

This dataset contains all input files and selected key output files associated with the first-principles density functional theory (DFT) calculations conducted for the...本数据集包含与针对[原文省略内容]开展的第一性原理密度泛函理论（DFT）计算相关的全部输入文件及经遴选的关键输出文件。