wulfric.cell.sc_get_example#

wulfric.cell.sc_get_example(lattice_variation: str = None)[source]#

Examples of the Bravais lattices as defined in the paper by Setyawan and Curtarolo [1].

Changed in version 0.6.3: renamed from sc_get_example_cell.

Parameters:

lattice_variationstr, optional: Name of the lattice type or variation to be returned. For available names see documentation of each Bravais lattices. Case-insensitive.

Returns:

Matrix of a direct 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
>>> wulfric.cell.sc_get_example("cub")
array([[3.14159265, 0.        , 0.        ],
       [0.        , 3.14159265, 0.        ],
       [0.        , 0.        , 3.14159265]])
>>> wulfric.cell.sc_get_example("ORCF3")
array([[0.        , 1.96349541, 2.61799388],
       [1.57079633, 0.        , 2.61799388],
       [1.57079633, 1.96349541, 0.        ]])