Database for layered intercalation compounds and host layered materials

Here, we provide a database of electronic band structures for layered intercalation compounds and layered hosts. Each ".tar.gz" file contains input files for VASP ("POSCAR", "KPOINTS", "KPOINTS-mesh") and an output file ("vasprun.xml") generated by VASP. The "POSCAR" file is the input structure file, the "KPOINTS" file is the line-mode KPOINTS file used for band structure calculations, and the "KPOINTS-mesh" file is the KPOINTS file used for electronic structure calculations before the band structure calculation. The potential files used for each element are listed in "Potentials.xlsx".
We also provide a python script "plot_bands.py" to describe the band structure. See readme_for_python_scripts.txt for instructions.