`aim2dat.utils.space_groups`¶

Module containing functions to parse space groups and to get information on the lattice.

Module Contents¶

`get_crystal_system`(space_group)	Return the crystal system of a space group given by a string or number.
`get_lattice_type`(space_group)	Return the crystal system of a space group given by a string or number.
`get_space_group_details`(space_group[, ...])	Return space group details from name or international number using spglib.
`transform_to_nr`(space_group)	Parse the space group into the corresponding number (if necessary) using the ase library.
`transform_to_str`(space_group)	Parse the space group from its number to the symbol using the ase library.

aim2dat.utils.space_groups.get_crystal_system(space_group)[source]¶

Return the crystal system of a space group given by a string or number.

Parameters:¶: space_group (int or str) – Space group of the crystal.
Returns:¶: crystal_system (str) – The crystal system of the space group, e.g. ‘tetragonal’.

aim2dat.utils.space_groups.get_lattice_type(space_group)[source]¶: Return the crystal system of a space group given by a string or number.

aim2dat.utils.space_groups.get_space_group_details(space_group: str | int, return_sym_operations: bool = False)[source]¶

Return space group details from name or international number using spglib.

Parameters:¶

space_group (str or int) – Space group name or international number.
return_sym_operations (bool (optional)) – Whether to return the symmetry operations as well.

Returns:¶

dict –

numberint
International number of the space group.
international_shortstr
International short symbol of the space group.
international_fullstr
International full symbol of the space group.
internationalstr
International symbol of the space group.
schoenfliesstr
Schoenflies symbol of the space group.
hall_numberint
Hall number of the space group.
hall_symbolstr
Hall symbol of the space group.
choicestr
Centring, origin, basis vector setting.
pointgroup_internationalstr
International symbol of the crystallographic point group.
pointgroup_schoenfliesstr
Schoenflies symbol of the crystallographic point group.
arithmetic_crystal_class_numberint
Arithmetic crystal class number.
arithmetic_crystal_class_symbolstr
Arithmetic crystal class symbol.
symmetry_operationslist
List of tuples containing the rotation matrix and translation as lists if return_sym_operations is set to True.

aim2dat.utils.space_groups.transform_to_nr(space_group)[source]¶

Parse the space group into the corresponding number (if necessary) using the ase library.

aim2dat.utils.space_groups.transform_to_str(space_group)[source]¶

Parse the space group from its number to the symbol using the ase library.