wulfric.constants.HPKOT_CONVENTIONAL_TO_PRIMITIVE#
Transformation matrices from conventional cell to primitive cell.
Data are from the Table 3 of [1].
HPKOT_CONVENTIONAL_TO_PRIMITIVE = {
"cP" : np.array(
[
[1.0, 0.0, 0.0],
[0.0, 1.0, 0.0],
[0.0, 0.0, 1.0],
]
),
"cF" : np.array(
[
[0.0, 0.5, 0.5],
[0.5, 0.0, 0.5],
[0.5, 0.5, 0.0],
]
),
"cI" : np.array(
[
[-0.5, 0.5, 0.5],
[0.5, -0.5, 0.5],
[0.5, 0.5, -0.5],
]
),
"tP" : np.array(
[
[1.0, 0.0, 0.0],
[0.0, 1.0, 0.0],
[0.0, 0.0, 1.0],
]
),
"tI" : np.array(
[
[-0.5, 0.5, 0.5],
[0.5, -0.5, 0.5],
[0.5, 0.5, -0.5],
]
),
"oP" : np.array(
[
[1.0, 0.0, 0.0],
[0.0, 1.0, 0.0],
[0.0, 0.0, 1.0],
]
),
"oF" : np.array(
[
[0.0, 0.5, 0.5],
[0.5, 0.0, 0.5],
[0.5, 0.5, 0.0],
]
),
"oI" : np.array(
[
[-0.5, 0.5, 0.5],
[0.5, -0.5, 0.5],
[0.5, 0.5, -0.5],
]
),
"oA" : np.array(
[
[0.0, 0.0, 1.0],
[0.5, 0.5, 0.0],
[-0.5, 0.5, 0.0],
]
),
"oC" : np.array(
[
[0.5, 0.5, 0.0],
[-0.5, 0.5, 0.0],
[0.0, 0.0, 1.0],
]
),
"hP" : np.array(
[
[1.0, 0.0, 0.0],
[0.0, 1.0, 0.0],
[0.0, 0.0, 1.0],
]
),
"hR" : np.array(
[
[1.0, -0.5, -0.5],
[0.5, 0.5, -1.0],
[0.5, 0.5, 0.5],
]
),
"mP" : np.array(
[
[1.0, 0.0, 0.0],
[0.0, 1.0, 0.0],
[0.0, 0.0, 1.0],
]
),
"mC" : np.array(
[
[0.5, -0.5, 0.0],
[0.5, 0.5, 0.0],
[0.0, 0.0, 1.0],
]
),
"aP" : np.array(
[
[1.0, 0.0, 0.0],
[0.0, 1.0, 0.0],
[0.0, 0.0, 1.0],
]
),
}