LAMMPS data file via write_data, version 7 Feb 2024, timestep = 0, units = lj 1 atoms 1 atom types 0.7688809598286291 0.7688809598286293 -6.036070983262366e-17 avec -5.551115123125783e-17 0.7688809598286293 0.7688809598286293 bvec 0.768880959828629 0 0.768880959828629 cvec 0 0 0 abc origin Masses 1 1 Atoms # atomic 1 1 0 0 0 0 0 0 Velocities 1 0 0 0