wulfric.cell.get_cell_example#

wulfric.cell.get_cell_example(lattice_variation: str = None, convention: str = 'sc')[source]#

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

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.

conventionstr, default "sc"

Name of the convention that is used for cell standardization. Case-insensitive. Supported conventions are

  • "sc" - for Setyawan and Curtarolo [1].

Returns:
cell(3, 3) numpy.ndarray

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]]
Raises:
ValueError

If convention is not supported.

References

[1] (1,2)

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.get_cell_example("cub")
array([[3.14159265, 0.        , 0.        ],
       [0.        , 3.14159265, 0.        ],
       [0.        , 0.        , 3.14159265]])
>>> wulf.cell.get_cell_example("ORCF3")
array([[0.        , 1.96349541, 2.61799388],
       [1.57079633, 0.        , 2.61799388],
       [1.57079633, 1.96349541, 0.        ]])