Lattice

size = [A, B, C]

Number of unit cells in the a,b,c unit cell directions making up the simulation super cell.

periodic = [true, true, true]

Apply periodic boundaries along the a, b, c unit cell vector directions.

Rotating the system

global_rotation = [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]

Rotate the whole system using this rotation matrix.

orientation_axis

Cartesian vector to orient to using either orientation_lattice_vector or orientation_cartesian_vector.

Note

If both orientation and global_rotation are given then the orientation will be applied first and then global_rotation.

Adding impurities

inpurities

impurities_seed (optional)

Seed for generating random impurities. Using the same seed should give the same configuration of impurities.

inpurities = (
    ("MaterialA", "MaterialB", 0.5)
);