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What is disorder ?

  • disorder is an open source software designed for generating irreducible site-occupancy configurations (i.e., symmetrically inequivalent disordered structures), which allows extremely efficient modeling of multicomponent alloys or lattice defects (e.g., substitutions and vacancies).

Features

  • Build supercell form arbitrary input cell with any supercell expansion matrix.
  • Search space group operations of the supercell and identify its point group symbol.
  • Generate irreducible configurations for the system with any number of atomic types and arbitrary stoichiometry.
  • Count the degeneracy (the number of equivalent configurations) of each irreducible configuration.
  • Save the the structure file of each irreducible configuration in POSCAR format.

License

  • Copyright © 2020 Ji-Chun Lian
  • disorder is licensed under the MIT License, See the LICENSE file for license rights and limitations.

Author & Contact

  • Ji-Chun Lian (jichunlian@hnu.edu.cn), Department of Applied Physics, School of Physics and Electronics, Hunan University, Changsha, China
  • If you have any questions, suggestions, and problems regarding disorder, please feel free to contact me.

How to Cite ?

Future

  • The code used for generating Special Quasirandom Structures (SQS) is under developing.