dimension 3 boundary p p p atom_style atomic units metal lattice fcc 2.5 origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 region sim_box prism 0 20 0 20 0 20 0 0 0 units box create_box 1 sim_box create_atoms 1 region sim_box pair_style lj/cut 10 pair_coeff * * 1 1 mass * 1 fix 1 all nve compute voro all voronoi/atom thermo 1000 thermo_style custom step pe temp press vol lx ly lz #dump 1 all nc 10 example.nc type x y z vx vy vz c_voro[1] c_voro[2] dump 2 all custom 1000 ./dump.* id c_voro[1] c_voro[2] timestep 0.001 run 0