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.