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hackingmaterials / robocrystallographer

Automatic generation of crystal structure descriptions.
https://hackingmaterials.github.io/robocrystallographer/
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coordination environments #26

Open Huta2018 opened 5 years ago

Huta2018 commented 5 years ago

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?

utf commented 5 years ago

Hi @Hemnepal

Thanks for positing this issue. This is something we are aware of but currently a trigonal order parameter has not been implemented in the local_env module of pymatgen. Once this has been implemented we will update robocrystallographer to support this order parameter.