pwtools.symmetry.spglib_get_spacegroup¶
- pwtools.symmetry.spglib_get_spacegroup(struct, **kwds)[source]¶
Find spacegroup for given Structure.
Uses spglib.
- Parameters:
struct (Structure)
**kwds (keywords) – passed to
spglib.get_spacegroup()
, e.g. symprec and angle_tolerance last time I checked
- Returns:
spg_num, spg_sym
spg_num (int) – space group number
spg_sym (str) – space group symbol
Notes
The used function
spglib.get_spacegroup()
returns a string, which we split into spg_num and spg_sym.