DFT dataset on bulk and 1D stibnite Sb2S3

This dataset contains all computational data produced studying the bulk and one-dimensional chain of stibnite (Sb2S3).

All data were obtained from first-principles calculations performed with the CRYSTAL code (https://www.crystal.unito.it) at the B3LYP-D3 and HSE06-D3 levels of theory. The dataset includes structural models, phonon dispersions, Raman spectra, electronic band structures, density of states, and electronic transport properties.

Data are organised into thematic folders:
/basis_sets - Gaussian-type orbitals basis sets employed throughout the simulations.
/B3LYP-D3 - results obtained with the global hybrid functional B3LYP (corrected with the DFT-D3 scheme).
/HSE06-D3 - results obtained with the range-separated hybrid functional HSE06 (corrected with the DFT-D3 scheme).

The B3LYP-D3 and HSE06-D3 folders contain both bulk and nanorod data, subdivided into:
/structure - Optimised geometries of the models (CRYSTAL input/output).
/phonons/gamma-point - Gamma-point vibrational frequencies and IR/Raman spectral data.
/phonon/dispersion - Phonon dispersions and dynamical matrices, phonon band structures.
/bandstructure - Band structures, DOS/PDOS, with and without spin-orbit coupling (SOC) contribution.
/transport - transport properties evaluated within the semiclassical Boltzmann transport framework.

These data provide a thorough evaluation of these properties when moving from bulk (3D) to one-dimensional (1D) structures of Sb2S3. They can serve as a reference for future studies on stibnite and related systems, and as a basis for validating experimental Raman, optical, or ultrafast measurements.