high_throughput.zip contains high-throughput calculation files. Inside it are 187 subdirectories, each corresponding to a different structure. Each structure directory contains the following five subdirectories:
- scf: Self-consistent field calculation using Quantum ESPRESSO (QE).
- band: Band structure calculation using QE with the NSCF method.
- ht: Band structure calculation using QE with the Hamiltonian Transformation (HT) method.
- scdm: Band structure calculation using QE and Wannier90, employing the SCDM method to construct maximally localized Wannier functions.
- scdm_ht: Band structure calculation using QE and Wannier90, with eigenvalues transformed by HT.
Scripts to perform these calculations end with the “.sh” suffix in each directory.
To reduce the size of files, some intermediate files are deleted.

pseudo.zip contains the pseudopotentials required for the high-throughput calculations.