Supplementary Data: Heat Transport In Pristine And Polycrystalline Single-Layer Hexagonal Boron Nitride

This is part of the supplementary material for the manuscript ``Heat transport in pristine and polycrystalline single-layer hexagonal boron nitride'' by Haikuan Dong, Petri Hirvonen, Zheyong Fan, and Tapio Ala-Nissila. Phys. Chem. Chem. Phys. http://dx.doi.org/10.1039/C8CP05159C [https://arxiv.org/abs/1806.07936] There are 6*8=48 files, each corresponding to a flat polycrystalline h-BN sample before molecular dynamics relaxation. In each file, the first row gives the lengths Lx and Ly (Lx=Ly) in the x and y directions, which will be used to set up the box in molecular dynamics simulations. Starting from the second row, the first column gives the atom types (0 for B and 1 for N), the second column gives the x coordinates and the third column gives the y coordinates. The number of atoms equals the number of rows in the file minus 1. The files are named as poly-a-b.xy, where "a" roughly corresponds to the linear size Lx and "b" labels the 8 samples for each size. The grain size d and the linear size Lx are related by d=Lx/4, so the 6 grain sizes are 10, 12.5, 17.5, 25, 37.5, and 50 nm.