Wyckoff position

Utilities for Wyckoff positions.

WyckoffG

WyckoffG manages point/space-group Wyckoff positions (conventional, reduced coordinate).

class WyckoffG(g_tag)

Bases: dict

initialize the class.

Parameters:

g_tag (TagGroup or str) -- tag of group.

position(wp, v=None, default=False)

wyckoff position (reduced coordinate).

Parameters:

• wp (TagWyckoff or str) -- Wyckoff position tag.

• v (str or NSArray, optional) -- vector variable.

• default (bool, optional) -- use default value ? (point group only).

Returns:

wyckoff positions.

Return type:

NSArray

site_symmetry(wp)

site symmetry.

Parameters:

wp (TagWyckoff or str) -- Wyckoff position tag.

Returns:

site symmetry.

Return type:

str

tag

group tag.

v

(x,y,z) vector.