Create special quasi-random structures (SQS) with ICET using GUI
Try the SQS GUI application here: SQS generation online link
Or compile it locally according to the manual at GitHub: GitHub link (for local compilation)
Short video tutorial will be available in June.
This application allows to create a special quasi-random structure (SQS) from uploaded crystal structure files (CIF, POSCAR, LMP, XYZ (with cell)) or from structures directly retrieved from Materials Project (MP), Automatic FLOW (AFLOW), or Crystallography Open Database (COD) databases.
Currently, only mode for supercell-specific is implemented.
Supercell-specific mode:
- Upload structure file (CIF, POSCAR, LMP, XYZ (with lattice)) or search in implemented interface for the MP, AFLOW, or COD databases.
- Set the parameters for the SQS search
- Set whether to run a single SQS run or multiple batch run
- Define supercell size to be searched for
- Define elements (use either the global composition mode or sublattice-specific mode)
- See the best found SQS, download it in different formats (POSCAR, CIF, LMP, XYZ).
- In multiple run mode, option to download all the best found SQS at once or only some of them is available
- Partial Radial Distribution Function (PRDF) will be automatically calculated for the best found SQS
🔄 Global Composition Mode
- Specify overall composition for the entire structure
- Elements can occupy any crystallographic site
- Currently, only option with the specified supercell is integrated
- If the specified atomic concentrations cannot be achieved within the given supercell, they are automatically adjusted to the closest possible values compatible with that cell.
🎯 Sublattice-Specific Mode
- Control which elements can occupy which atomic site
- Set different compositions for different crystallographic sites
