I use robocrys SiteAnalyzer method to determine the coordination environment of a site in the crystal as follows.
bonded_structure = y.get_bonded_structure(structure_from_cif)
motif_type = SiteAnalyzer(bonded_structure).get_site_geometry(0)
This method captures many environment types. However why the most common environment type, e.g. trigonal prism is not listed? As, the description of materials in materials project for MoS2 are reported as pentagonal pyramid, why no trigonal
prism?
I use robocrys SiteAnalyzer method to determine the coordination environment of a site in the crystal as follows.
bonded_structure = y.get_bonded_structure(structure_from_cif)
motif_type = SiteAnalyzer(bonded_structure).get_site_geometry(0)
This method captures many environment types. However why the most common environment type, e.g. trigonal prism is not listed? As, the description of materials in materials project for MoS2 are reported as pentagonal pyramid, why no trigonal
prism?