This repository contains data (and some scripts) used in arxiv.org/abs/2212.07988 Disclaimer: the scripts here provided as jupyter notebooks are meant to be examples of how to interact with the AiiDA database. They are not guaranteed to be in working condition for the general public. We used mainly AiiDA version 1.6.5. The Quantum ESPRESSO versions used in the DFT calculations are given in the AiiDA database. `aiida_3dd_final_scf.aiida` : The material crystal structures and their corresponding electronic eigen-energies, utilized for the high-throughput study of Sec. III B, is given in the AiiDA export file 'aiida_3dd_final_scf.aiida'. This data is part of the MC3D database (unpublished version of late 2020). The updated version of the MC3D database can be found in the Materials Cloud portal. One can import 'aiida_3dd_final_scf.aiida' to an AiiDA database using the 'verdi archive import' command. Scripts with examples of querying this database through AiiDA is given in the jupyter notebooks 'fermi_energy_3dd_Cold_Fig5b.ipynb' and 'fermi_energy_3dd_M-P_Fig5a.ipynb'. These scripts were used to parse the data which is contained in file 'fermi_energy_3dd_24842struct_SecIIIB.json'. `launch_plot_Figs2-3-4.ipynb` (and `bulkAl_Fig2.aiida`, `bulkAl_Fig3c.aiida`, `bulkAl_Fig4a.aiida`, `bulkAl_Fig4b.aiida`) : Jupyter notebook used to gather and process data from the DFT calculations used to generate Fig. 2, 3, and 4. The calculations were performed with AiiDA. Inputs and outputs of these calculations are given in the following AiiDA export files: `bulkAl_Fig2.aiida`, `bulkAl_Fig3c.aiida`, `bulkAl_Fig4a.aiida`, and `bulkAl_Fig4b.aiida`. `fermi_energy_3dd_Cold_Fig5b.ipynb` and `fermi_energy_3dd_M-P_Fig5a.ipynb` : These two jupyter notebooks were used to process the data in 'aiida_3dd_final_scf.aiida' and to generate Fig. 5 of the paper. The new Fermi-energy protocol proposed by our paper was implemented in a standalone fortran module given in 'QE subs.zip'. They are modified subroutines of Quantum ESPRESSO. It can be deployed in python script using the 'f2py' library An example of that is also given in the jupyter notebooks. `new_Fermi_energy_relax_Fig8.aiida` : AiiDA databases with the relax calculations of the focus group with 286 materials using the new Fermi-energy protocol. Used for Fig. 8. `analysis_selected_structures_Fig8.ipynb` : This jupyter notebook was used to process and compare properties computed with the old and new Fermi-energy determination protocol, thus helping to generate Fig. 8 of the paper. Parsed data of this analysis is stored in file 'analysis_selected_structure_HT3_Fig8.json'. `analysis_selected_structure_HT3_Fig8.json` : Parsed data from databases 'new_Fermi_energy_relax_Fig8.aiida' and 'aiida_3dd_final_scf.aiida'. Used for Fig. 8. `QE_subs.zip` : Fortran subroutines used to compute the number of electrons as a function of the chemical potential. The `fermi_energy_3dd_***.ipynb` notebooks compile and run these subroutines.