Code for generating alloy / disordered structures through the special quasirandom structure (SQS) algorithm

Overview

SpecialQuasirandomStructures

Code for generating alloy / disordered structures through the special quasirandom structure (SQS) algorithm

Installation

  • Manual Installation Put sqs.py in any directory and add the path of the directory to PYTHONPATH

export PYTHONPATH=/the/path/of/your/dir:${PYTHONPATH}

Examples in the examples folder

  • Si1-xGex alloy (2D)
  • GaAs with Mn impurities on Ga sublattices (3D)
Owner
Bruno Focassio
PhD student working with computational materials science and machine learning
Bruno Focassio
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