For commercial use
Constructs Voronoi polyhedra of atoms and computes a lot of their geometrical and topological parameters.
constructs Voronoi polyhedra (VPs) of atoms in crystal structures taking into account both all basis atoms and an arbitrary subset of atomic sublattices specified by the user;
draws VPs, the corresponding Delaunay stars, coordination polyhedra and Schlegel projections;
calculates all main geometric parameters of VPs;
determines topological parameters of VPs and automatically forms the library of VP topological types;
calculates VPs for a group of crystal structures and forms data sets for the subsequent statistical analysis;
computes parameters for estimating empty space in the crystal structure;
searches for the possible migration paths of mobile ions.
In the Dirichlet program a very fast "gift wrapping" algorithm of VP construction has been realized for the first time. This algorithm allows one to calculate millions of VPs in a reasonable time.
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The program package for multipurpose geometrical
and topological analysis of crystal structures.
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