Convert CIF to POSCAR or vice versa (also LMP or extended XYZ)

If you like the app, please cite: Lebeda, Miroslav, et al. XRDlicious: an interactive web-based platform for online calculation of diffraction patterns and radial distribution functions from crystal structures. Applied Crystallography, 2025, 58.5.

This tutorial shows how to convert crystal structure files between CIF, POSCAR, LMP, and XYZ (with lattice) formats using an interactive online interface of XRDlicious submodule (see also the illustrative images below).

  1. Open the web application:
    👉 https://xrdlicious-point-defects.streamlit.app/

  2. Enable the conversion feature by checking “Enable Format Converter Tool.”

  3. Upload your structure files by dragging and dropping them into the uploader. Supported input formats: CIF, POSCAR, LMP, XYZ (with lattice)

  4. Choose the desired output format for the converted files: CIF, POSCAR, LMP, or XYZ (with lattice)

  5. Click “Convert All Files” to start the conversion process.

  6. Once the conversion is complete, click “Download All Files as ZIP.”

  7. Extract the downloaded ZIP archive and use the converted structure files as needed.