smact.distorter module

smact.distorter: Module for generating symmetry-unique substitutions on a given sub-lattice.

As input it takes the ASE crystal object (as built by smact.builder) and the sub-lattice on which substitutions are to be made.

smact.distorter.build_sub_lattice(lattice: Atoms, symbol: str) → list[list[float]]

Generate a sub-lattice of the lattice based on equivalent atomic species.

Args:

lattice (ASE crystal class): Input lattice symbol (string): Symbol of species identifying sub-lattice

Returns:

list of lists:

sub_lattice: Fractional coordinates of the sub-lattice of symbol

smact.distorter.get_inequivalent_sites(sub_lattice: list[list[float]], lattice: Atoms) → list[list[float]]

Given a sub lattice, returns symmetry unique sites for substitutions.

Args:

sub_lattice (list of lists): array containing fractional coordinates

of the sub-lattice of interest

lattice (ASE crystal): the total lattice

Returns:

List of sites

smact.distorter.get_sg(lattice: Atoms) → Spacegroup

Get the space-group of the system.

Args:

lattice: the ASE crystal class

returns:

ASE Spacegroup object

rtype:

sg (Spacegroup)

smact.distorter.make_substitution(lattice: Atoms, site: list[float], new_species: str) → Atoms

Change atomic species on lattice site to new_species.

Args:

lattice (ASE crystal): Input lattice site (list): Fractional coordinates of the substitution site new_species (str): New species

Returns:

lattice