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superstructure

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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 Oct 12, 2026
  • C++

Automated tuning of SUPERSTRUCTURE’s Thomas-Fermi scaling parameters against NIST energy levels using a Gaussian-process surrogate optimiser. Works for any ion, makes level labels consistent with NIST, checks A-values and lifetimes against NIST, NORAD and measured values, and writes NORAD-format tables.

  • Updated Oct 15, 2026
  • Python

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