Data supporting "Molecules with dipoles in periodic boundary conditions in a tetragonal cell"

All data for above paper. Contains Castep input and output files, and python scripts for calculating Ewald energies with their outputs. Also contains the figures from the paper. See the README.txt file for more information.

本数据集包含了上述论文的所有数据。其中包含 Castep 输入输出文件，以及计算 Ewald 能量的 Python 脚本及其输出结果。此外，还包括了论文中的图表。详细信息请参阅 README.txt 文件。