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Algorithm generates unique atomic configurations and superlattices for arbitrary parent structures, suggesting efficiency in materials design.
We present an algorithm for generating all derivative superstructures---for arbitrary parent structures and for any number of atom types. This algorithm enumerates superlattices and atomic configurations in a geometry-independent way. The key concept is to use the quotient group associated with each superlattice to determine all unique atomic configurations. The run time of the algorithm scales linearly with the number of unique structures found.
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Hart et al. (2008) studied this question.
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