![]() ![]() Add new PolyhedraSpec to use this visualization method – could take some aesthetic options (opacity, etc.) and potentially a list to restrict only drawing polyhedra for certain elements or for certain number of vertices (e.g.Color the polyhedra the same as their origin atom by default, with partial transparency.This function will return a list of triangles that can be plotted directly, the atoms themselves are still plotted as spheres.For a given atom, get all atoms it is bonded to, and if > 2 bonds pass the co-ordinates of these atoms to qh to generate the polyhedra.Add dependency quickhull3d (MIT licensed).Here's a sketch of a possible implementation: Referencing #295.Īn example is the perovskite BaTiO3, where the Ti cations lie inside an octahedral 'cage' formed by the O anions. Co-ordination polyhedra are a very common way of representing crystallographic structures, particularly in inorganic compounds, used by JMol, Vesta and CrystalMaker. ![]()
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