LAMMPS 2005 data file for 50oh 4 atoms 2 bonds 4 atom types 1 bond types 0 100 xlo xhi 0 100 ylo yhi -3 100 zlo zhi Masses 1 15.9990 2 1.00800 3 15.9990 4 1.00800 Atoms 1 0 1 0 4.1 2.4 1.0 2 0 2 0 4.2 3.4 0.6 3 0 3 0 4.3 4.9 -0.1 4 0 4 0 4.2 3.4 0.3 Bonds 1 1 1 2 2 1 3 4