LAMMPS Description 64 atoms 2 atom types # Cell: 9.588000 6.724000 10.456000 90.0000 99.7900 90.0000 0.000000 9.588000 xlo xhi 0.000000 6.724000 ylo yhi 0.000000 10.303735 zlo zhi 0.000000 -1.777912 0.000000 xy xz yz Masses 1 63.54600 # Cu 2 15.99940 # O Atoms 1 1 1 0.00000 1.198500 0.840500 0.000000 # Cu1/1 Cu 2 2 1 0.00000 3.151022 0.840500 2.575934 # Cu1/2 Cu 3 3 1 0.00000 3.595500 2.521500 0.000000 # Cu1/3 Cu 4 4 1 0.00000 0.754022 2.521500 2.575934 # Cu1/4 Cu 5 5 2 0.00000 -0.222239 1.600312 1.287967 # O1/1 O 6 6 2 0.00000 -0.666717 1.761688 3.863901 # O1/2 O 7 7 2 0.00000 2.174761 3.281312 1.287967 # O1/3 O 8 8 2 0.00000 1.730283 0.080688 3.863901 # O1/4 O 9 9 1 0.00000 0.309544 0.840500 5.151868 # Cu1/1 Cu 10 10 1 0.00000 2.262066 0.840500 7.727802 # Cu1/2 Cu 11 11 1 0.00000 2.706544 2.521500 5.151868 # Cu1/3 Cu 12 12 1 0.00000 -0.134934 2.521500 7.727802 # Cu1/4 Cu 13 13 2 0.00000 -1.111195 1.600312 6.439835 # O1/1 O 14 14 2 0.00000 -1.555673 1.761688 9.015769 # O1/2 O 15 15 2 0.00000 1.285805 3.281312 6.439835 # O1/3 O 16 16 2 0.00000 0.841327 0.080688 9.015769 # O1/4 O 17 17 1 0.00000 1.198500 4.202500 0.000000 # Cu1/1 Cu 18 18 1 0.00000 3.151022 4.202500 2.575934 # Cu1/2 Cu 19 19 1 0.00000 3.595500 5.883500 0.000000 # Cu1/3 Cu 20 20 1 0.00000 0.754022 5.883500 2.575934 # Cu1/4 Cu 21 21 2 0.00000 -0.222239 4.962312 1.287967 # O1/1 O 22 22 2 0.00000 -0.666717 5.123688 3.863901 # O1/2 O 23 23 2 0.00000 2.174761 6.643312 1.287967 # O1/3 O 24 24 2 0.00000 1.730283 3.442688 3.863901 # O1/4 O 25 25 1 0.00000 0.309544 4.202500 5.151868 # Cu1/1 Cu 26 26 1 0.00000 2.262066 4.202500 7.727802 # Cu1/2 Cu 27 27 1 0.00000 2.706544 5.883500 5.151868 # Cu1/3 Cu 28 28 1 0.00000 -0.134934 5.883500 7.727802 # Cu1/4 Cu 29 29 2 0.00000 -1.111195 4.962312 6.439835 # O1/1 O 30 30 2 0.00000 -1.555673 5.123688 9.015769 # O1/2 O 31 31 2 0.00000 1.285805 6.643312 6.439835 # O1/3 O 32 32 2 0.00000 0.841327 3.442688 9.015769 # O1/4 O 33 33 1 0.00000 5.992500 0.840500 0.000000 # Cu1/1 Cu 34 34 1 0.00000 7.945022 0.840500 2.575934 # Cu1/2 Cu 35 35 1 0.00000 8.389500 2.521500 0.000000 # Cu1/3 Cu 36 36 1 0.00000 5.548022 2.521500 2.575934 # Cu1/4 Cu 37 37 2 0.00000 4.571761 1.600312 1.287967 # O1/1 O 38 38 2 0.00000 4.127283 1.761688 3.863901 # O1/2 O 39 39 2 0.00000 6.968761 3.281312 1.287967 # O1/3 O 40 40 2 0.00000 6.524283 0.080688 3.863901 # O1/4 O 41 41 1 0.00000 5.103544 0.840500 5.151868 # Cu1/1 Cu 42 42 1 0.00000 7.056066 0.840500 7.727802 # Cu1/2 Cu 43 43 1 0.00000 7.500544 2.521500 5.151868 # Cu1/3 Cu 44 44 1 0.00000 4.659066 2.521500 7.727802 # Cu1/4 Cu 45 45 2 0.00000 3.682805 1.600312 6.439835 # O1/1 O 46 46 2 0.00000 3.238327 1.761688 9.015769 # O1/2 O 47 47 2 0.00000 6.079805 3.281312 6.439835 # O1/3 O 48 48 2 0.00000 5.635327 0.080688 9.015769 # O1/4 O 49 49 1 0.00000 5.992500 4.202500 0.000000 # Cu1/1 Cu 50 50 1 0.00000 7.945022 4.202500 2.575934 # Cu1/2 Cu 51 51 1 0.00000 8.389500 5.883500 0.000000 # Cu1/3 Cu 52 52 1 0.00000 5.548022 5.883500 2.575934 # Cu1/4 Cu 53 53 2 0.00000 4.571761 4.962312 1.287967 # O1/1 O 54 54 2 0.00000 4.127283 5.123688 3.863901 # O1/2 O 55 55 2 0.00000 6.968761 6.643312 1.287967 # O1/3 O 56 56 2 0.00000 6.524283 3.442688 3.863901 # O1/4 O 57 57 1 0.00000 5.103544 4.202500 5.151868 # Cu1/1 Cu 58 58 1 0.00000 7.056066 4.202500 7.727802 # Cu1/2 Cu 59 59 1 0.00000 7.500544 5.883500 5.151868 # Cu1/3 Cu 60 60 1 0.00000 4.659066 5.883500 7.727802 # Cu1/4 Cu 61 61 2 0.00000 3.682805 4.962312 6.439835 # O1/1 O 62 62 2 0.00000 3.238327 5.123688 9.015769 # O1/2 O 63 63 2 0.00000 6.079805 6.643312 6.439835 # O1/3 O 64 64 2 0.00000 5.635327 3.442688 9.015769 # O1/4 O