smact.builder module¶
A collection of functions for building certain lattice types.
Currently there are examples here for the Perovskite and Wurzite lattice types,
which rely on the Atomic Simulation Environment (ASE)
spacegroup.crystal()
function.
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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.
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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.