expand_asymmetric_unit#

Phase.expand_asymmetric_unit() → Phase[source]#

Return a new phase with all symmetrically equivalent atoms.

Returns:

expanded_phase: New phase with the a structure with the unit cell filled with symmetrically equivalent atoms.

Examples

>>> from diffpy.structure import Atom, Lattice, Structure
>>> import orix.crystal_map as ocm
>>> atoms = [Atom("Si", xyz=(0, 0, 1))]
>>> lattice = Lattice(4.04, 4.04, 4.04, 90, 90, 90)
>>> structure = Structure(atoms = atoms,lattice=lattice)
>>> phase = ocm.Phase(structure=structure, space_group=227)
>>> phase.structure
[Si   0.000000 0.000000 1.000000 1.0000]
>>> expanded_phase = phase.expand_asymmetric_unit()
>>> expanded_phase.structure
[Si   0.000000 0.000000 0.000000 1.0000,
 Si   0.000000 0.500000 0.500000 1.0000,
 Si   0.500000 0.500000 0.000000 1.0000,
 Si   0.500000 0.000000 0.500000 1.0000,
 Si   0.750000 0.250000 0.750000 1.0000,
 Si   0.250000 0.250000 0.250000 1.0000,
 Si   0.250000 0.750000 0.750000 1.0000,
 Si   0.750000 0.750000 0.250000 1.0000]