1. Summary
This repository contains the key raw data discussed in the manuscript:

J. M. Skelton, L. A. Burton, A. J. Jackson, F. Oba and A. Walsh, “Lattice dynamics of the tin sulphides SnS2, SnS and Sn2S3: vibrational spectra and thermal transport”, Physical Chrmistry Chemical Physics (2017), DOI: 10.1039/c7cp01680h

	The article and supporting information are available free of charge from the journal website under a “gold” open-access license.

2. Overview
The files in this repository provide the main raw and processed data necessary to reproduce the calculations and analysis presented in the article. Any data not available in this repository may be requested directly from the authors.
The data includes a set of optimised structures, simulated infrared (IR) and Raman spectra and lattice-dynamics calculations, alongside sample input files for the Vienna Ab initio Simulation Package (VASP) electronic-structure code[1] and input and output files for the Phonopy and Phono3py packages[2, 3] used to set up and post process the lattice-dynamics calculations. Users are referred to the comprehensive documentation on these codes available online for further information:

•	VASP: https://www.vasp.at/ (accessed 09/05/2017)
•	Phonopy: http://atztogo.github.io/phonopy/ (accessed 09/05/2017)
•	Phono3py: http://atztogo.github.io/phono3py/ (accessed 09/05/2017)

We note that we have not included the projector augmented-wave (PAW) pseudopotentials[4, 5] with the VASP input files, as these were taken from the pseudopotential databases distributed under licence as part of the code. The elemental pseudopotentials used for the calculations are as follows: Sn - PAW_PBE Sn_d 06Sep2000, S - PAW_PBE S 17Jan2003.

3. Available Data
This archive contains data for four compounds, viz. SnS2, Pnma SnS, -cubic SnS and Sn2S3. For each compound, the optimised structure is provided alongside a set of simulated vibrational (IR, Raman) spectra and peak tables, and input and output files for Phono(3)py calculations.
Optimised structures are provided in the VASP POSCAR format, details of which may be found in the VASP manual (see Section 2). Lattice-dynamics data is provided as Phono(3)py input and output files, and the details of the file formats can be found in the code documentation (see Section 2). Simulated spectra are provided as plain-text comma-separated values (CSV)-format files, which can be viewed in a text editor or spreadsheet package.
The set of data for each compound consists of an optimised structure (POSCAR.vasp), a set of simulated infrared and Raman spectra, and data from harmonic (second-order) and anharmonic (third-order) lattice-dynamics calculations. 
The simulated infrared and Raman spectra for all four compounds are collected into a single file (IR_Raman-SimulatedSpectra.csv), and a list of peak parameters for the individual -point vibrational modes are stored separately (IR_Raman-PeakParameters.csv).
Each harmonic lattice-dynamics calculation consists of a force/displacement data set for a Phonopy calculation and metadata about how it was generated (FORCE_SETS, disp.yaml), a phonon dispersion (band.yaml, band.pdf), a phonon density of states (total_dos.dat, total_dos.pdf), an atom-decomposed partial density of states (partial_dos.dat), and a file containing the irreducible representations of the -point phonon modes (irreps.yaml).
Each third-order calculation consists of a force/displacement data set and metadata for a Phono3py calculation (FORCES_FC3, disp_fc3.yaml, fc2.hdf5, fc3.hdf5), and the output from the Phono3py post-processing with and without isotope effects included (kappa-m*.hdf5, kappa-m*-isotope.hdf5). For convenience, the diagonal components of the calculated lattice thermal-conductivity tensors as a function of temperature have been extracted into a CSV-format file (kappa-m*.csv, kappa-m*-isotope.csv).
For convenience, data for each compound is bundled into GZip-compressed TAR archives. These can be unpacked using the tar utility on macOS and Linux, or the free PeaZip software on Windows (http://www.peazip.org/, accessed 09/05/2017).
	Sample VASP INCAR and KPOINTS files for the geometry optimisations, lattice-dynamics calculations and IR/Raman simulations, and configuration files for the Phonopy post processing, are available in a pair of compressed TAR archives (VASP-InputFiles.tar.gz and Phonopy-InputFiles.tar.gz, respectively).

4. References
[1] G. Kresse and J. Hafner, “Ab initio molecular dynamics for liquid metals”, Physical Review B 47, 558(R) (1993)
[2] A. Togo and I. Tanaka, “First principles phonon calculations in materials science”, Scripta Materialia 108, 1 (2015)
[3] A. Togo, L. Chaput and I. Tanaka, “Distribution of phonon lifetimes in Brillouin zones”, Physical Review B 91, 094306 (2015)
[4] P. E. Blochl, “Projector augmented-wave method”, Physical Review B 50, 17953 (1994)
[5] G. Kresse and D. Joubert, “From ultrasoft pseudopotentials to the projector augmented-wave method”, Physical Review B 59, 1758 (1999)