wulfric.cell.MCL

wulfric.cell.MCL(a: float, b: float, c: float, alpha: float)

Constructs primitive monoclinic cell as defined in [1].

See Monoclinic (MCL) for the definition of primitive and conventional cells.

Input values are used as they are, therefore, the cell might not be a standard primitive one.

Parameters:

afloat

Length of the first lattice vector of the conventional cell.

bfloat

Length of the second of the two remaining lattice vectors of the conventional cell.

cfloat

Length of the third of the two remaining lattice vectors of the conventional cell.

alphafloat

Angle between vectors \(a_2\) and \(a_3\) of the conventional cell in degrees.

Returns:

cell(3, 3) numpy.ndarray

Matrix of a primitive cell, rows are interpreted as vectors.

cell = [[a1_x, a1_y, a1_z],
        [a2_x, a2_y, a2_z],
        [a3_x, a3_y, a3_z]]

References

[1]

Setyawan, W. and Curtarolo, S., 2010. High-throughput electronic band structure calculations: Challenges and tools. Computational materials science, 49(2), pp. 299-312.

Examples

>>> import wulfric as wulf
>>> wulf.cell.MCL(a=3, b=5, c=7, alpha = 45)
array([[3.        , 0.        , 0.        ],
       [0.        , 5.        , 0.        ],
       [0.        , 4.94974747, 4.94974747]])