Pattern information extraction from crystal structures
Computer Physics Communications
Okuyan, E., Güdükbay, U., & Gülseren, O. (2007). Pattern information extraction from crystal structures. Computer Physics Communications, 176(7), 486-506.
Please cite this item using this persistent URLhttp://hdl.handle.net/11693/11591
Determining the crystal structure parameters of a material is an important issue in crystallography and material science. Knowing the crystal structure parameters helps in understanding the physical behavior of material. It can be difficult to obtain crystal parameters for complex structures, particularly those materials that show local symmetry as well as global symmetry. This work provides a tool that extracts crystal parameters such as primitive vectors, basis vectors and space groups from the atomic coordinates of crystal structures. A visualization tool for examining crystals is also provided. Accordingly, this work could help crystallographers, chemists and material scientists to analyze crystal structures efficiently.