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Voronoi Module

The Voronoi procedure allocates all the space within a structure, including cavities or defects, to its constituent atoms by constructing around each atom a minimally sized polyhedron (called a Voronoi polyhedron). The faces of a Voronoi polyhedron are formed by planes perpendicular to vectors between an atom and its neighbors, and the edges of a polyhedron result from the intersection of these planes. In Voronoi polyhedra analysis, the number of Voronoi polyhedra and the number of faces (polygons) of Voronoi polyhedra are calculated.

Voronoi polyhedra analysis: polyhedra distribution graph (left) and polygon distribution graph (right) for Fe crystal.