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

• README.md: Description of the dataset
• DFT_plots_paper.ipynb: Plotting scripts for DFT part
• requirements_DFT_AiiDA.txt: Requirements file for Python environment used in DFT part
• export_DFT.aiida: AiiDA export file containing the DFT data
• fit_ab_initio.zip: Fitting of DFT data