Load spacegroup and magnetic spacegroup information
Terminal:
$ cd /location/of/file
$ ipython -m spacegroups 194 P63/mmc 61.433
>> will display spacegroup properties
Script:
>> from spacegroups import load_spacegroup
>> sg = load_spacegroup(61)
>> sg.general_positions
['x,y,z', '-x+1/2,-y,z+1/2', '-x,y+1/2,-z+1/2', 'x+1/2,-y+1/2,-z', '-x,-y,-z', 'x+1/2,y,-z+1/2', 'x,-y+1/2,z+1/2', '-x+1/2,y+1/2,z']
>> msg = load_spacegroup(61.433)
>> msg.positions_general
['x, y, z, +1', 'x+1/2, -y+1/2, -z, +1', '-x, y+1/2, -z+1/2, +1', '-x+1/2, -y, z+1/2, +1', '-x, -y, -z, +1', '-x+1/2, y+1/2, z, +1', 'x, -y+1/2, z+1/2, +1', 'x+1/2, y, -z+1/2, +1']Create a list of symmetric positions using space group symmetries:
>> from spacegroups import load_spacegroup
>> sg = load_spacegroup(61)
>> sg.calc_symmetric_positions(0.5, 0, 0)
[[0.5, 0, 0], [1.0, 0.5, 0], [-0.5, 0.5, 0.5], [0.0, 0, 0.5], [-0.5, 0, 0], [0.0, 0.5, 0], [0.5, 0.5, 0.5], [1.0, 0, 0.5]]Create a list of symmetric moment vectors by applying magnetic spacegroup symmetry, including time operations.
>> from spacegroups import load_spacegroup
>> msg = load_spacegroup(61.488)
>> msg.calc_symmetric_moments(0.5, 0, 0)
[[0.5, 0, 0], [-0.5, 0, 0], [-0.5, 0, 0], [0.5, 0, 0], [-0.5, 0, 0], [0.5, 0, 0], [0.5, 0, 0], [-0.5, 0, 0]]SpaceGroup properties are extracted from Bilbao Crystallographic Server
Aroyo, et al., Zeitschrift fuer Kristallographie (2006), 221, 1, 15-27.
Magnetic SpaceGroup properties are extracted from Bilbao Crystallographic Server
S. V. Gallego, et al., J. Appl. Cryst. (2012), 45(6), 1236-1247.
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