Bravais lattices

For the full reference see Bravais lattices

For the description of each Bravais lattice type see Bravais lattices.

Bravais lattice notation and standardization follows Setyawan and Curtarolo [1].

Each Bravais lattice is an instance of Lattice class.

For each Bravais lattice system there is a function defined, which constructs the instance of Lattice class from the parameters. For the names of the constructors and corresponding parameters see the dedicated page (for full reference see Api reference). Before the main table we present an example of the usage of the constructor for the cubic lattice.

Import

>>> # Exact import
>>> from radtools.crystal.bravais_lattice.constructor import CUB
>>> # Explicit import
>>> from radtools.crystal import CUB
>>> # Recommended import
>>> from radtools import CUB

Creation

>>> lattice = CUB(1)
>>> lattice.parameters
(1.0, 1.0, 1.0, 90.0, 90.0, 90.0)

Constructor can be used to get the cell instead of the lattice:

>>> cell = CUB(1, return_cell=True)
>>> cell
array([[1, 0, 0],
       [0, 1, 0],
       [0, 0, 1]])

Predefined examples

For each type and variation a predefined example of the lattice is available. It could be accessed in a following way:

>>> import radtools as rad
>>> cubic_example = rad.lattice_example("cub")
>>> cubic_example.variation
'CUB'

Hint

Capitalization of the name of the lattice example is not important: CUB, cub and Cub are equivalent.

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.