Code for the study of mathematical crystallography. Developed at UNLV department of Physics.
Note: This code has been transitioned into a new repository:
https://github.com/qzhu2017/PyXtal
A program for calculating pseudymmetry groups for a given crystal structure.
Wyckoff_Split(): returns the splitting and mapping of Wyckoff positions from a supergroup into a subgroup for a given Wyckoff letter.
Current goals:
*calculation of minimal supergroups for a given subgroup
*transforming general positions from one group setting to another via (W,w) transformation