- 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).
- 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.
- Copyright © 2020 Ji-Chun Lian
- disorder is licensed under the MIT License, See the LICENSE file for license rights and limitations.
- 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.
- Please cite the following articles when you use disorder：
[1] J.-C. Lian, H.-Y. Wu, W.-Q. Huang, W. Hu, and G.-F. Huang, Phys. Rev. B 102, 134209 (2020).
[2] J.-C. Lian, Y. Si, T. Huang, W.-Q. Huang, W. Hu, and G.-F. Huang, Phys. Rev. B 105, 014201 (2022).
- The code used for generating Special Quasirandom Structures (SQS) is under developing.