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

J. M. Skelton, L. A. Burton, F. Oba and A. Walsh, “Chemical and Lattice Stability of the Tin Sulfides”, The Journal of Physical Chemistry C (2017), DOI: 10.1021/acs.jpcc.6b12581

	A preprint is available on arXiv under arXiv:1703.00361.

2. Overview
The files in this repository provide the main raw and processed data necessary to reproduce the calculations and analysis presented in this work. Any data not available in this repository may be requested directly from the authors.
The data includes a set of optimised structures 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 package [2] 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 23/03/2017)
•	Phonopy: http://atztogo.github.io/phonopy/ (accessed 23/03/2017) 

We note that we have not included the projector augmented-wave (PAW) pseudopotentials[3, 4] 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 a total of ten compounds, from calculations performed with two or three density-functional theory exchange-correlation functionals, viz. PBEsol,[5] PBEsol + D3[6] and PBEsol + D3 (BJ),[7] depending on the system. For all ten compounds, optimised structures are provided, and data from lattice-dynamics calculations is provided for the seven tin sulphide (SnxSy) calculations. The systems and available data is summarised in the following table:

System	Structure	Lattice Dynamics	PBEsol	PBEsol + D3	PBEsol + D3 (BJ)	
-Sn	Y	X	Y	Y	X	
-Sn	Y	X	Y	Y	X	
S	Y	X	Y	Y	X	
SnS (Pnma)	Y	Y	Y	Y	Y	
SnS ()	Y	Y	Y	Y	X	
SnS (Cmcm)	Y	Y	Y	Y	Y	
SnS (Rocksalt)	Ya	Ya	Y	Y	X	
SnS (Zincblende)	Ya	Ya	Y	Y	X	
SnS2	Y	Y	Y	Y	Y	
Sn2S3	Y	Y	Y	Y	Y	
a For these two systems, lattice-dynamics calculations were performed at multiple volumes, and so multiple data sets are provided.

Optimised structures are provided in the VASP POSCAR format, details of which may be found in the VASP manual (see Section 2). Where available, lattice-dynamics data is provided as Phonopy input and output files, and the details of the file formats can be found in the code documentation (see Section 2).
For the three systems where lattice-dynamics calculations were not performed, the optimised structures are stored in the root directory and labelled with the name of the compound (*.vasp files).
Each set of lattice-dynamics data consists of: an optimised structure (POSCAR.vasp), a force/displacement data set 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) and calculated thermodynamic functions (thermal_properties.yaml, thermal_properties.pdf). The exceptions are the calculations on zincblende SnS and rocksalt SnS at non-equilibrium volumes, for which the thermodynamic functions were not calculated.
For convenience, the lattice-dynamics calculations are bundled into single 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 23/03/2017). For the calculations on rocksalt and zincblende SnS, calculations at different volumes are stored in subfolders and packed into a single archive. The subfolders are labelled by the volume relative to the calculated equilibrium volume .
Data from calculations performed with dispersion corrections (i.e. PBEsol + D3 and PBEsol + D3 (BJ)) is marked by prefixes to the files in the root directory (*.vasp or *.tar.gz). For data generated using PBEsol, the corresponding files have no prefix.
	Finally, sample VASP INCAR and KPOINTS files for the geometry optimisations and lattice-dynamics calculations, 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] P. E. Blochl, “Projector augmented-wave method”, Physical Review B 50, 17953 (1994)
[4] G. Kresse and D. Joubert, “From ultrasoft pseudopotentials to the projector augmented-wave method”, Physical Review B 59, 1758 (1999)
[5] J. P. Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, L. A. Constantin, X. Zhou and K. Burke, “Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces”, Physical Review Letters 100, 136406 (2008)
[6] S. Grimme, H. Antony, S. Ehrlich and H. Krieg, “A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu”, The Journal of Chemical Physics 132, 154105 (2010)
[7] S. Grimme, S. Ehrlich and L. Goerigk, “Effect of the damping function in dispersion corrected density functional theory”, Journal of Computational Chemistry 32, 1456 (2011)