pengwann.geometry.Geometry.as_structure#
- geometry.Geometry.as_structure()#
Build a Pymatgen Structure object from the calling Geometry object.
- Returns:
- structure
Structure The Pymatgen Structure object.
- structure
Notes
The
wannier_assignments()of the Geometry object are preserved in the output Pymatgen Structure as asite_property.Examples
To access the Wannier assignments:
>>> assignments = structure.site_properties["wannier_assignments"]