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TORIS

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Dirichlet 


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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