Capabilities of a Crystal Model Processing Software Using Crystallographic Approaches

DOI Web Site Research Data 25 References
  • HINUMA Yoyo
    National Institute of Advanced Industrial Science and Technology (AIST), 1-8-31, Midorigaoka, Ikeda,Osaka 563-8577, Japan

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  • 結晶学を活用した結晶モデルの処理ソフトウェア「壺車」の機能

Abstract

<p>Generation of crystal models is an unavoidable part of first-principles calculations and other computational simulations at the atomic level. The author developed a versatile single-file code that can make various models, such as crystallographic conventional cells, supercells, and slab-and-vacuum models, as a one-liner command. Computer-assisted generation of steps-and-terraces and grain boundary models is also possible.</p>

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