smact.builder module
A collection of functions for building certain lattice types.
Currently, there are examples here for the perovskite and wurtzite structure types,
which rely on the Atomic Simulation Environment (ASE)
spacegroup.crystal()
function.
- smact.builder.cubic_perovskite(species, cell_par=[6, 6, 6, 90, 90, 90], repetitions=[1, 1, 1])[source]
Build a perovskite cell using the crystal function in ASE.
- Parameters
species (str) – Element symbols
cell_par (list) – Six floats/ints specifying 3 unit cell lengths and 3 unit cell angles.
repetitions (list) – Three floats specifying the expansion of the cell in x,y,z directions.
- Returns
SMACT Lattice object of the unit cell, ASE crystal system of the unit cell.
- smact.builder.wurtzite(species, cell_par=[2, 2, 6, 90, 90, 120], repetitions=[1, 1, 1])[source]
Build a wurzite cell using the crystal function in ASE.
- Parameters
species (str) – Element symbols
cell_par (list) – Six floats/ints specifying 3 unit cell lengths and 3 unit cell angles.
repetitions (list) – Three floats specifying the expansion of the cell in x,y,z directions.
- Returns
SMACT Lattice object of the unit cell, ASE crystal system of the unit cell.