Dataset for "Contrasting fate of holes introduced by Fe or In in kagome metal CoSn"

This dataset contains density functional theory calculations of Fe and In impurities in the kagome metal CoSn. They support the paper “Contrasting fate of holes introduced by Fe or In in kagome metal CoSn” by Véronique Brouet, Laure Thomarat, Patrick Le Fèvre, Ethan Saiman, Jean-Pascal Rueff, Oleg Rubel, Victor Balédent, and François Bertran. Only the VASP calculations and the analysis of their output are included. The experimental data and the modelling of X-ray spectroscopy reported in the paper are not part of this dataset. The calculations use a 3x3x4 supercell of CoSn (216 atoms) and cover two doping regimes. In the dilute limit, the supercell contains a single impurity: Fe on a Co site (with and without spin polarization), or In on either of the two Sn sites. The solid solutions with 25% Fe or 25% In are modelled with special quasirandom structures. The analysis includes unfolded band structures for comparison with ARPES, projected densities of states, inverse participation ratios of electronic states, local magnetic moments, atomic displacements around Fe, the local density of states at the Fermi level, charge-density differences between doped and pristine cells, and core-level potential shifts as a function of distance from the impurity. The archive contains VASP input and output files (INCAR, POSCAR, CONTCAR, KPOINTS, OUTCAR, EIGENVAL, and selected PROCAR files), fold2Bloch output for band unfolding, and the Python and MATLAB/Octave scripts used for post-processing, together with their data files and plots. Calculations were done with VASP 6 using PAW potentials and the PBE functional. POTCAR files and large volumetric files (WAVECAR, CHGCAR) are not included. A README file in the archive describes the folder structure and naming conventions, and MANIFEST.sha256 lists a checksum for each file.