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On the use of symmetry in configurational analysis for the simulation of disordered solids
2013
Journal of Physics: Condensed Matter
The starting point for a quantum mechanical investigation of disordered systems usually implies calculations on a limited subset of configurations, generated by defining either the composition of interest or a set of compositions ranging from one end member to another, within an appropriate supercell of the primitive cell of the pure compound. The way symmetry can be used in the identification of symmetry independent configurations (SICs) is here discussed. First, Pólya's enumeration theory is
doi:10.1088/0953-8984/25/10/105401
pmid:23388579
fatcat:eysnsnend5hndb7irxitd7bpym