This file is automatically generated. It contains the descriptions of each uploaded file as provided by the user.

• README.md: Instructions on how to use the data of this repository to reproduce results, figures, and tables of the related manuscript and its Supplementary Information.
• archive.aiida: AiiDA database containing the full provenance of tests, relaxation and vibrational spectra calculations of LiNbO₃ using 7 different functionals. It also contains the benchmark calculations on AlAs studied in the Supplementary Information.
• scripts.tar.gz: Python and bash scripts, along with jupyter notebooks, used to submit the AiiDA calculations, and to reproduce figures and tables of both the main manuscript and the Supplementary Information.