The determination of ionic conduction paths with 
21 April 2022

20220421-01A new online service for obtaining cards using CIF or POSCAR files has been launched. The service allows you to determine all possible migration paths for the selected types of working ions.

The procedure for determining conduction and visualisation pathways includes the following steps:

1. Downloading CIF or POSCAR source files.
2. Selecting a working ion from the list of suggested ones.
3. Downloading an archive containing a folder with Fullmap files, which displays all possible migration paths of the working ion in the structure, in .cif, .vasr formats and packs with each implemented path.

Fullmap files are rendered in the Vesta program.

With the help of the service, all the necessary data for DFT calculations using the elastic band method (NEB) are automatically created in order to determine the quantitative values of the migration of the considered working ion. The service is automated and is able to completely replace the script previously developed by our specialists.