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. There is an example of how to use the code in Example_distort.py
TODO: Add a functionality to check two Atoms objects against one another for equivalence.
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smact.distorter.
build_sub_lattice
(lattice, symbol)[source]¶ Generate a sub-lattice of the lattice based on equivalent atomic species.
Parameters: - lattice (ASE crystal class) – Input lattice
- symbol (string) – Symbol of species identifying sub-lattice
Returns: sub_lattice: Cartesian coordinates of the sub-lattice of symbol
Return type: list of lists
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smact.distorter.
get_inequivalent_sites
(sub_lattice, lattice)[source]¶ Given a sub lattice, returns symmetry unique sites for substitutions.
Parameters: - sub_lattice (list of lists) – array containing Cartesian coordinates of the sub-lattice of interest
- lattice (ASE crystal) – the total lattice
Returns: List of sites