Input data supporting: Atomistic understanding of cation exchange in PbS nanocrystals using simulations with pseudoligands

Atomistic understanding of cation exchange in PbS nanocrystals using simulations with pseudoligands, Z. Fan, L-C. Lin, W. Buijs, T.J.H. Vlugt, M.A. van Huis Nature Communications, doi:10.1038/ncomms11503 Sample input files for a MD simulation of 4.7-nm PbS NC in psuedoligands at 550K. Simulations were performed using the LAMMPS code (version 01Nov13). LAMMPS can de downloaded from: http://lammps.sandia.gov