crystal_space_group.py

Calculation functions

crystal_space_group(system: System, symprec: float = 1e-05, to_primitive: bool = False, no_idealize: bool = False) → dict

Uses spglib to evaluate space group information for a given system.

Parameters:

  • system (atomman.System) – The system to analyze.

  • symprec (float, optional) – Absolute length tolerance to use in identifying symmetry of atomic sites and system boundaries. Default value is 1e-5

  • to_primitive (bool, optional) – Indicates if the returned unit cell is conventional (False) or primitive (True). Default value is False.

  • no_idealize (bool, optional) – Indicates if the atom positions in the returned unit cell are averaged (True) or idealized based on the structure (False). Default value is False.

Returns:

Dictionary of results consisting of keys:

  • ’number’ (int) The spacegroup number.

  • ’international_short’ (str) The short international spacegroup symbol.

  • ’international_full’ (str) The full international spacegroup symbol.

  • ’international’ (str) The international spacegroup symbol.

  • ’schoenflies’ (str) The schoenflies spacegroup symbol.

  • ’hall_symbol’ (str) The Hall symbol.

  • ’choice’ (str) The setting choice if there is one.

  • ’pointgroup_international’ (str) The international pointgroup symbol.

  • ’pointgroup_schoenflies’ (str) The schoenflies pointgroup symbol.

  • ’arithmetic_crystal_class_number’ (int) The arithmetic crystal class number.

  • ’arithmetic_crystal_class_symbol’ (str) The arithmetic crystal class symbol.

  • ’ucell’ (am.System) The spacegroup-processed unit cell.

  • ’hall_number’ (int) The Hall number.

  • ’wyckoffs’ (list) A list of the spacegroup’s Wyckoff symbols where atoms are found.

  • ’equivalent_atoms’ (list) A list of indices indicating which atoms are equivalent to others.

  • ’pearson’ (str) The Pearson symbol.

  • ’wyckoff_fingerprint’ (str) The Wyckoff symbols joined together.

Return type:

dict