Replication data of Kästner group for: "Understanding the Underlying Field Ev...

In this dataset, all simulation data are listed. That includes all geometry optimized structures as xyz-files and all input-files for the calculations as chm-files.本数据集收录全部模拟数据，其中包含所有以xyz-files格式存储的几何优化结构，以及所有计算所需的chm-files格式输入文件。