LAMMPS Description 6 atoms 2 atom types # Cell: 4.260000 4.260000 4.260000 90.0000 90.0000 90.0000 0.000000 4.260000 xlo xhi 0.000000 4.260000 ylo yhi 0.000000 4.260000 zlo zhi Masses 1 63.54600 # Cu 2 15.99940 # O Atoms 1 1 0.00000 1.065000 1.065000 1.065000 # Cu1 Cu 2 1 0.00000 1.065000 3.195000 3.195000 # Cu2 Cu 3 1 0.00000 3.195000 1.065000 3.195000 # Cu3 Cu 4 1 0.00000 3.195000 3.195000 1.065000 # Cu4 Cu 5 2 0.00000 2.130000 2.130000 2.130000 # O1 O 6 2 0.00000 0.000000 0.000000 0.000000 # O2 O