Special quasirandom structures (SQS) are atomic structures than can be used to model random alloys with moderately sizes supercells. With this web application, you can extract SQS for 3D systems in your browser. The calculations are carried out on our server and you get the results back in your browser. By using the this application, you agree that the results are stored on our server (anonymously). Please do not leave this page until the calculations have finished, or you will not be able to access the results. Under the hood, the web application uses icet with its default settings for SQS. If you need more advanced settings, please download and use icet.

1. Upload structure file
The file should have a format that ASE's read function understands (such as POSCAR, xyz, cif).

2. Specify structure
3. Specify parameters and launch calculation
4. Download results


If you use this web application in your research, please cite:

M. Ångqvist, W. A. Muñoz, J. M. Rahm, E. Fransson, C. Durniak, P. Rozyczko, T. H. Rod, and P. Erhart
ICET – A Python Library for Constructing and Sampling Alloy Cluster Expansions
Adv. Theory. Sim., 1900015 (2019)
doi: 10.1002/adts.201900015