DFT-computed datasets for cation ordering in double perovskites

This repository has datasets on cation ordering of double perovskites, computed using density functional theory. The README.md file gives descriptions of each of the datasets available via this repository.本仓库收录了通过密度泛函理论（density functional theory）计算得到的双钙钛矿（double perovskites）阳离子有序化相关数据集。本仓库中所有可用数据集的详细说明，均收录于README.md文件内。