Replication Data for: Density functional theory calculations of facet-enginee...

In this dataset, one can find all the input files, and some key output files, for the first-principles density functional theory (DFT) calculations performed for the article...本数据集收录了为该学术文章开展第一性原理密度泛函理论（DFT）计算所需的全部输入文件与部分关键输出文件。