Topological Site & Diffusion Analysis for Crystal Structures
Topological_Analysis is a Python library for analyzing interstitial sites in oxide and sulfide crystal structures, based on Voronoi analysis. It identifies possible interstitial sites for a given species, including original lattice sites, and provides filters for site selection along with a simple executable script. The script outputs CIF and CSV files showing the Voronoi radius and positions of interstitial sites, along with bond valence and other structural information. It relies on Zeo++ and pymatgen.
Reference: Xingfeng He1, Qiang Bai1, Yunsheng Liu, Adelaide M. Nolan, Chen Ling, Yifei Mo*, “Crystal Structural Framework of Lithium Super-Ionic Conductors”, Advanced Energy Materials 9, 1902078 (2019)