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

J. M. Skelton, L. A. Burton, F. Oba and A. Walsh, “Metastable cubic tin sulphide: A novel phonon-stable chiral semiconductor”, APL Materials 5, 036101 (2017), DOI: 10.1063/1.4977868

	This paper is open access and available free of charge in HTML and PDF format from the AIP website.

2. Overview
The files in this repository provide the main raw and processed data necessary to reproduce the calculations and analysis presented in the paper. Any data not available in this repository may be requested from the authors.
The data includes an optimised structure, a calculated electronic density-of-states curve, calculated dielectric properties, and input and output files for the Phonopy[1] and Wannier90[2] packages used to set up and post process lattice-dynamics and electronic-structure calculations, respectively. Users are referred to the comprehensive documentation on these codes available online for further information:

•	Phonopy: http://atztogo.github.io/phonopy/ (accessed 21/03/2017)
•	Wannier90: http://www.wannier.org/ (accessed 21/03/2017)

3. Available Data

3.1 Optimised structure: POSCAR.vasp
This file contains the optimised structure of -cubic SnS, in the Vienna ab initio Simulation Package (VASP) POSCAR format. Further information about the format of this file may be found in the code documentation at https://www.vasp.at/ (accessed 21/03/2017).

3.2 Lattice-dynamics calculation with Phonopy: Phonopy.tar.gz
This folder contains input and output files for the Phonopy code used to set up and post process the lattice-dynamics calculations.
For convenience, the files are collected into a GZip-compressed TAR archive, which can be unpacked using the tar utility on macOS and Linux, or the free PeaZip software on Windows (http://www.peazip.org/, accessed 21/03/2017).
For further information about the content and format of these files, readers are referred to the code documentation (see Section 2).

3.3 Electronic density of states: ElectronicDOS.csv
	This file contains the calculated total and atom- and orbital-projected partial electronic density of states in the plain-text comma-separated values (CSV) format. The contents can be viewed into a text editor, or visualised with a spreadsheet package such as OpenOffice.org Calc or Microsoft Excel.

3.4 An electronic band structure calculation with Wannier90: Wannier90.tar.gz
	This GZIP-compressed TAR archive contains input and output files for the Wannier90 code used to model the electronic band structure.
	Further information about the content and format of these files may be obtained from the code documentation (see Section 2).

3.5 Dielectric properties: DielectricFunction*.csv
	These files contain the calculated frequency-dependent imaginary and real dielectric function (, ) and three derived quantities, viz. the refractive index , the extinction coefficient  and the absorption coefficient .
	The frequency-dependent dielectric tensors obtained directly from the calculations are stored in the file DielectricFunction.csv. DielectricFunction_Properties.csv contains the derived properties calculated along the three Cartesian directions (, , ), and DielectricFunction_PropertyAverages.csv contains an isotropic average calculated as .
	All three files are in the plain-text CSV format, and can be viewed in a text editor or visualised using a suitable spreadsheet/visualisation package.

4. References
[1] A. Togo and I. Tanaka, “First principles phonon calculations in materials science”, Scripta Materialia 108, 1 (2015)
[2] A. A. Mostofi, J. R. Yates, G. Pizzi, Y.-S. Lee, I. Souza, D. Vanderbilt and N. Marzari, “An updated version of Wannier90: A tool for obtaining maximally-localised Wannier functions”, Computer Physics Communications 185 (8), 2309 (2014)