wulfric.crystal.hpkot_get_example

wulfric.crystal.hpkot_get_example(extended_bl_symbol, with_inversion=False)

Returns an example of the crystal structure for each of the given extended Bravais lattice symbol as defined in [1].

Added in version 0.6.3.

Crystal structures are taken from the seekpath repository with the permission of its authors.

See wulfric.constants.HPKOT_EXTENDED_BL_SYMBOLS for the full list of supported symbols.

Warning

"oF2", "oI2", "oA1", "oA2" with with_inversion=True are not supported fo now.

Parameters:

extended_bl_symbolstr

Extended Bravais lattice symbol. Case-sensitive.

with_inversionbool, default False

Whether give an example that has inversion symmetry.

Returns:

cell(3, 3) numpy.ndarray

Unit cell of the crystal structure.

atomsdict

Atoms of the crystal structure.

Raises:

ValueError

If extended_bl_symbol is not supported.

References

[1]

Hinuma, Y., Pizzi, G., Kumagai, Y., Oba, F. and Tanaka, I., 2017. Band structure diagram paths based on crystallography. Computational Materials Science, 128, pp.140-184.