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Abstract <p>Using the program code written in GAP language (with the same name in the computer algebra system), with the parallel computation dispatcher on Python script, the necessary and sufficient number of chemical bonds, which can connect the structural units occupying a single characteristic Wyckoff position in a 2D or 3D crystal, was calculated. The number obtained characterizes the number of structure-forming bonds that should be distinguished in the crystal structure when discussing X-ray diffraction data.</p>

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On the Least Number of Chemical Bonds Connecting the Structural Units in a Single Lattice Complex

  • 期刊论文

  • 发表日期：

    2025年12月26日

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  • A. M. Banaru,
  • K. G. Seravkin,
  • A. A. Antonov,
  • D. A. Banaru,
  • S. M. Aksenov

摘要

Abstract

Using the program code written in GAP language (with the same name in the computer algebra system), with the parallel computation dispatcher on Python script, the necessary and sufficient number of chemical bonds, which can connect the structural units occupying a single characteristic Wyckoff position in a 2D or 3D crystal, was calculated. The number obtained characterizes the number of structure-forming bonds that should be distinguished in the crystal structure when discussing X-ray diffraction data.