This repository contains the key raw data discussed in the manuscript:

Suppression of lattice thermal conductivity by mass-conserving cation mutation in multi-component semiconductors
T. Shibuya, J. M. Skelton, A. J. Jackson, K. Yasuoka, A. Togo, I. Tanaka and A. Walsh
APL Materials 4, 104809 (2016)
DOI: 10.1063/1.4955401

General:
The files in this repository provide the raw and processed data necessary to reproduce the lattice-dynamics calculations and analysis presented in the paper. Any data not available in this repository may be requested from the authors.

The data consists of input files for the Vienna Ab initio Simulation Package (VASP) electronic-structure code,[1] together with input and output files for the Phonopy and Phono3py packages[2, 3] used to set up and post-process the lattice-dynamics calculations. The users are referred to the comprehensive documentation on these codes for further information:

•	https://www.vasp.at/ (accessed 19/07/2016)
•	http://atztogo.github.io/phonopy/ (accessed 19/07/2016)
•	http://atztogo.github.io/phono3py/ (accessed 19/07/2016)

We note that we have not included the projector augmented-wave (PAW) pseudopotentials[4, 5] for the VASP calculations in this repository - these were taken from the pseudopotential databases distributed with the code. The pseudopotentials used for the three compounds studied in this work are as follows:

•	ZnS: PAW_PBE Zn 06Sep2000, PAW_PBE S 06Sep2000
•	CuGaS2: PAW_PBE Cu 22Jun2005, PAW_PBE Ga 08Apr2002, PAW_PBE S 06Sep2000
•	Cu2ZnGeS4: PAW_PBE Cu 22Jun2005, PAW_PBE Zn 06Sep2000, PAW_PBE Ge 05Jan2001, PAW_PBE S 06Sep2000

Available data:
The data is collected into three GZip-compressed TAR archives, one for each of the three compounds in this study, viz. ZnS, CuGaS2 (CGS) and Cu2ZnGeS4 (CZGS).

The archives can be unpacked using the “tar” utility on Mac OS and Linux, or the free PeaZip software on Windows (http://www.peazip.org/, accessed 19/07/2016).

Each contains the following:

•	VASP_InputFiles: Input files (INCAR, KPOINTS) for the VASP code for the geometry-optimisation and single-point force calculations; the structures (POSCAR files) can be found in the other calculation folders described below, and the pseudopotential (POTCAR) files are distributed with VASP itself.

•	QHA: Input and output files from the quasi-harmonic approximation (QHA) calculations. The QHA results and the input energy-volume curves can be found in the QHA directory, and the series of harmonic phonon calculations at volume expansions and contractions about the athermal equilibrium are contained in subfolders labelled Scale-0.97 to Scale-1.01.

•	300K, 300K_Phono3py: Input and output files from the harmonic phonon calculations and third-order anharmonic (Phono3py) calculations on the room-temperature (300 K) structures of the three compounds determined from the QHA calculations.

•	PhononDOS.conf, PhononBandStructure.conf: Phonopy configuration files for generating phonon density of states (DoS) curves/thermodynamic functions and phonon dispersions (band structures), respectively.

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, Distributions 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)