## File(s) under embargo

# Suporting data for "Computational Studies of Anharmonic Lattice Dynamics and Thermal Transport in Simple Crystals, Alloys and Argyrodites" for the degree of Doctor of Philosophy.

A. Filename: Dataset (Chapter 3)

Directory contains thirteen folders. "aimd" contains the output files for AIMD simulations of SnS. "fig1" contains the files for calculating fig1. "fig2" contains the files for calculating fig2. "fig3" contains the files for calculating fig3. "fig4" contains the files for calculating fig4. "figure" contains the other figures to support our study. "lammps" contains the files to perform the MD simulations and extract the phonon properties. "nnp-networks" contains the files to train our NN potentials of SnS. "PSD" contains the files to calculate the phonon frequency and line widths of SnS. "reconverage" contains the files that show the coverage of the phonon dispersion of SnS. "relax" contains the files to optimize the initial structure of pnma-SnS and Cmcm-SnS. "singe data" contains singe-points calculation using DFT.

B. Filename: Dataset (Chapter 4)

Directory contains sixteen folders. "aimd" contains the output files for AIMD simulations of SnS under different temperature and pressure. "fig1" contains the files for calculating fig1. "fig2" contains the files for calculating fig2. "fig3" contains the files for calculating fig3. "fig4" contains the files for calculating fig4. "figs2" contains the files for calculating figs2. "figs3" contains the files for calculating figs3. "figs4" contains the files for calculating figs4. "figs5" contains the files for calculating figs5. "lammps" contains the files to perform the MD simulations and extract the phonon properties. "md-lattice" contains the files to calculate the lattice constant of SnS. "nemd" contains the files to calculate the lattice thermal conductivity of SnS using NEMD methods. "position" contains the files that show the atomic position of SnS calculated using MD simulations. "relax" contains the files to optimize the initial structure of pnma-SnS and Cmcm-SnS under the different pressure. "wide-freq" contains frequency and pressure information of SnS under the different temperature and pressure.

C. Filename: Dataset (Chapter 5)

Directory contains fourteen folders. "dft" contains the output files for DFT calculation of SnS-SnSe alloy under different temperatures. "error" contains the error information of the MTP potential of SnS-SnSe alloy. "fig1" contains the files for calculating fig1. "fig2" contains the files for calculating fig2. "fig3" contains the files for calculating fig3. "fig4" contains the files for calculating fig4. "fig5" contains the files for calculating fig5. "fig6" contains the files for calculating fig6. "figs5" contains the files for calculating figs5. "figs10" contains the files for calculating figs10. "lammps" contains the files to perform the MD simulations and extract the phonon properties. "potential" contains the files to calculate the MTP potential of SnS-SnSe alloy. "pt" contains the files to calculate the lattice thermal conductivity of SnS using PT framework and the two-channel model. "tdep" contains the files that extract the temperature-dependent second-order force constant.

D. Filename: Dataset (Chapter 6)

Directory contains three folders. which are "agcl", "agbr", "agi"

"agcl" folders contains twelve folders. "aimd" contains the output files for AIMD simulations of agcl. "bte" contains the files to calculate the lattice thermal conductivity of agcl using PT framework by solving BTE equation and the two-channel model. "fig1" contains the files for calculating fig1. "figs5" contains the files for calculating figs5. "figs7" contains the files for calculating figs7. "gpumd" contains the output files for gpumd simulations of agcl. "kappa" contains the information of lattice thermal conductivity. "msd" contains the information of the mean-squared displacement of agcl. "probability" contains the information of the force and energy distribution of agcl. "probability" contains the information of the force and energy distribution of agcl. "simulation-pt" contains the files to calculate the lattice thermal conductivity of agcl using PT framework. "Xiayi" contains the information from Xiayi's results.

"agbr" folders contains ten folders. "3rd-pbesol" contains the output files for the calculation of force constant of agbr. "300" contains the output files for the relaxed POSCAR of agbr. "bte" contains the files to calculate the lattice thermal conductivity of agcl using PT framework by solving BTE equation and the two-channel model. "database" contains the all files for DFT calculations.

"kappa-100" contains the all files for DFT calculations at 100 K. "kappa-200" contains the all files for DFT calculations at 200 K. "kappa-200" contains all files for DFT calculations at 200 K. "kappa-300" contains the all files for DFT calculations at 300 K. "kappa-400" contains all files for DFT calculations at 400 K. "msd" contains the information of the mean-squared displacement of agbr. "pbe-3rd" contains the output files for the calculation of force constant of agbr.

"agi" folders contains thirteen folders. "aimd" contains the output files for AIMD simulations of agi. "bte" contains the files to calculate the lattice thermal conductivity of agi using PT framework by solving BTE equation and the two-channel model. "converage" contains the files that show the coverage of the lattice thermal conductivity of agi. "fig2" contains the files for calculating fig2. "fig3" contains the files for calculating figs3. "figs4" contains the files for calculating figs4. "gpumd" contains the output files for gpumd simulations of agi. "kappa" contains the information of lattice thermal conductivity."mfp" contains the information of mean free path of agi. "msd" contains the information of the mean-squared displacement of agi. "mtp" contains the information of MTP potential of agi. "nep" contains the information of NEP potential of agi. "tdep" contains the files that extract the temperature-dependent second-order force constant.

E. Filename: Dataset (Chapter 7)

Directory contains five folders. which are "ag7ass6", "ag7ps6", "ag8ges6", "ag8sns6" and "ag9gas6".

"ag7ass6" folders contains nine folders. "aimd" contains the output files for AIMD simulations of ag7ass6.

"bte" contains the files to calculate the lattice thermal conductivity of ag7ass6 using PT framework by solving BTE equation and the two-channel model. "fig3" and "figs6" contains the files for calculating fig3 and figs6. "phonon" contains the files for calculating phonon dispersion of ag7ass6. "pressure" contains the files for calculating some DFT calculation of ag7ass6 under different pressure. "relax" contains the files to optimize the initial structure of ag7ass6. "singe" contains singe-points calculation using DFT of ag7ass6. "tdep" contains the files that extract the temperature-dependent second-order force constant.

"ag7ps6" folders contains seven folders. "aimd" contains the output files for AIMD simulations of ag7ps6."bte" contains the files to calculate the lattice thermal conductivity of ag7ps6 using PT framework by solving BTE equation and the two-channel model. "gpumd" contains the output files for gpumd simulations of ag7ps6. "relax" contains the files to optimize the initial structure of ag7ass6. "singe" contains singe-points calculation using DFT of ag7ass6. "tdep" contains the files that extract the temperature-dependent second-order force constant.

"ag8ges6" folders contain twelve folders. "aimd" contains the output files for AIMD simulations of ag8ges6. "bte" contains the files to calculate the lattice thermal conductivity of ag8ges6 using PT framework by solving BTE equation and the two-channel model. "fig1", "fig2", "figs1", "figs2", "figs4" and "figs5" contains the files for calculating fig1, fig2, figs1, figs2, figs4, figs5. "kappa" contains the information of lattice thermal conductivity. "mtp" contains the information of MTP potential. "phonon" contains the files for calculating phonon dispersion of ag8ges6. "singe" contains singe-points calculation using DFT of ag8ges6.

"ag8sns6" folders contain thirteen folders. "anharmonic" contains the anharmonic information of five argyodites. "aimd" contains the output files for AIMD simulations of ag8sns6. "fig1", "fig2", "figs1", "figs2", "figs4" and "figs5" contains the files for calculating fig1, fig2, figs1, figs2, figs4, figs5. "figs55" contains the figure of group velocity of ag8sns6. "kappa" contains the information of lattice thermal conductivity. "phonon" contains the files for calculating phonon dispersion of ag8sns6. "relax" contains the files to optimize the initial structure of ag8sns6. "singe" contains singe-points calculation using DFT of ag8sns6.

"ag9gas6" folders contains six folders. "aimd" contains the output files for AIMD simulations of ag9gas6. "bte" contains the files to calculate the lattice thermal conductivity of ag9gas6 using PT framework by solving BTE equation and the two-channel model. "relax" contains the files to optimize the initial structure of ag9gas6. "phonon_dos" contains phonon_dos of ag9gass6 calculated using phonopy. "tdep" contains the files that extract the temperature-dependent second-order force constant. "phonon" contains the files for calculating phonon dispersion of ag9gas6.