#Modelling of simple SiO2 2 atoms # Number of atoms 2 atoms types # Silicon and oxygen atom 0.0 40 xlo xhi # Define atom geometry 0.0 80 ylo yhi 0.0 80 zlo zhi Masses # molar masses of atom 1 28.001 #Si 2 15.994 #O Atoms # Defining atom position in the order (id, type, Partial Charge, x,y,z direction) 1 1 2.4 0 0 0 2 2 -1.2 0.25 0 0 3 1 2.4 0.5 0 0 4 2 -1.2 0 0.25 0 5 1 2.4 0.25 0.25 0 6 2 -1.2 0.5 0.25 0 7 1 2.4 0 0 0.25 8 2 -1.2 0.25 0.25 9 1 2.4 0.5 0.5 0.5 10 2 -1.2 0.25 0.5 0.5