wulfric.cell.get_C_matrix#

wulfric.cell.get_C_matrix(lattice_type)[source]#

Computes transformation matrix from standardized primitive to standardized conventional cell \(\boldsymbol{S}\) as defined in [1].

See Standardized cells for details.

Parameters:
lattice_typestr

One of the 14 lattice types. Case-insensitive.

Returns:
C_matrix(3, 3) numpy.ndarray

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.get_C_matrix("ORCF")
array([[-1.,  1.,  1.],
       [ 1., -1.,  1.],
       [ 1.,  1., -1.]])