Pattern information extraction from crystal structures

Abstract

Determining crystal structure parameters of a material is a quite important issue in crystallography. Knowing the crystal structure parameters helps to understand physical behavior of material. For complex structures, particularly for materials which also contain local symmetry as well as global symmetry, obtaining crystal parameters can be quite hard. This work provides a tool that will extract crystal parameters such as primitive vectors, basis vectors and space group from atomic coordinates of crystal structures. A visualization tool for examining crystals is also provided. Accordingly, this work presents a useful tool that help crystallographers, chemists and material scientists to analyze crystal structures efficiently.