Supercell program: a combinatorial structure-generation approach for the local-level modeling of atomic substitutions and partial occupancies in crystals

HIGHLIGHTS

• who: Kirill Okhotnikov from the (UNIVERSITY) have published the paper: Supercell program: a combinatorial structure-generation approach for the local-level modeling of atomic substitutions and partial occupancies in crystals, in the Journal: (JOURNAL)
• what: The aim of this algorithm is to identify and offer the possibility to store only unique structures, i.e., that cannot be converted to each other by affine transformation. The method implemented here is based on the use of symmetries, similar in essence to the approach discussed by Hart and Forcade and consists of two stages. The authors show that . . .
  

   

  

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