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structure-generator

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Combinatorial enumeration of NaCl-type superstructures. Generates cation arrangements in cubic fragments (CF4 to CF108) with global/local valence balance. Reproduces γ-LiFeO₂, β-Li₂CuZrO₄, α-NaFeO₂, LiVO₂ structures.

  • Updated Jun 24, 2026
  • C++

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