Data supporting the article "Boundary-dependent charge partitioning in strained SnTe/NbSe2".

The deposit contains VASP input and output files for every calculation reported in the paper and its Supporting Information: relaxations and static calculations for freestanding SnTe(001) films, 1H-NbSe₂, and the SnTe/NbSe₂ interface in two registries; the strain series with and without spin–orbit coupling; the interfacial charge-density-difference trio and its rigid-separation control, in which the complete SnTe slab is displaced 1.75 Å from the substrate at frozen internal coordinates; the Sn-vacancy supercell; charged-slab calculations; and the PbTe, work-function-extraction, thickness, and magnetism control calculations. Analysis scripts and the numerical source data behind every figure are included, together with the scene code used to render the structural figures. The record comprises two files. SnTe_NbSe2_zenodo_main.tar.gz holds all text-format inputs, outputs, scripts, and source data, including the planar-averaged charge-density-difference profiles of the bonded and separated interfaces that underlie Figure 4. delta_rho_volumetric.npz holds the full three-dimensional charge-density difference Δρ = ρ(SnTe/NbSe₂) − ρ(SnTe) − ρ(NbSe₂) of the bonded interface on the complete 96 × 360 × 640 FFT grid (float32, VASP CHGCAR convention, ρ×V_cell; grid dimensions, lattice vectors, unit conventions and species order embedded as metadata in the file). Together they reproduce every quantity in the paper, including the region-resolved absolute rearrangement and the interface dipole. Full CHGCAR and vasprun.xml files for the individual calculations are omitted for size and are available from the corresponding author. Licensed VASP projector-augmented-wave potentials are not redistributed. Each calculation directory instead contains POTCAR.spec, giving the full potential specification and checksums from which licensed users can reconstruct identical potentials.