Coordinate conversion method for replacing monatomic in perovskite with complex group

The invention relates to a coordinate transformation method for replacing single atoms in perovskite with complex groups. According to the method, complex atomic groups can be introduced into perovskite unit cells through simple coordinate transformation to replace original atoms or atomic groups, a complex unit cell model is effectively and quickly constructed, and accurate guarantee is provided for subsequent optimization calculation. Meanwhile, when polyatom or atom group replacement doping is carried out in the system, the method can record coordinates of each atom group used for replacing atoms or atom groups in tools such as an Excel table and Word through coordinate conversion, and the coordinates can be randomly combined in subsequent optimization calculation. Meanwhile, the method can also perform operations such as orientation change on doped atom groups through coordinate transformation, and is simple, rapid and effective. 本发明涉及一种复杂基团置换钙钛矿中单原子的坐标转换方法。该方法能够通过简单的坐标变换，将复杂的原子基团引入钙钛矿晶胞中取代原有原子或者原子基团，有效快捷