Exploring the Intrinsic Point Defects in Cesium Copper Halides

This dataset is the supporting data for the manuscript "Exploring the Intrinsic Point Defects in Cesium Copper Halides" http://dx.doi.org/10.1021/acs.jpcc.0c11216The data set contains all the relaxed structures in CONTCAR files and can be visualized with VESTA. And the related calculated total energy and input set parameters could be seen in the OUTCAR files. The electronic structure files could be visualized by p4vasp.

本数据集为论文《探索铯铜卤化物中的内禀点缺陷》的辅助数据，论文链接为 http://dx.doi.org/10.1021/acs.jpcc.0c11216。数据集包含了所有在 CONTCAR 文件中的松弛结构，并可使用 VESTA 软件进行可视化。相关的计算总能量及输入参数可于 OUTCAR 文件中查阅。电子结构文件可通过 p4vasp 软件进行可视化。