F LATTICE,NONEQUIV.ATOMS 15 216 F-43m MODE OF CALC=RELA unit=bohr 35.154575 35.154575 35.154575 90.000000 90.000000 90.000000 ATOM -1: X=0.05253000 Y=0.05253000 Z=0.05253000 MULT= 4 ISPLIT= 4 -1: X=0.05253000 Y=0.94747000 Z=0.94747000 -1: X=0.94747000 Y=0.94747000 Z=0.05253000 -1: X=0.94747000 Y=0.05253000 Z=0.94747000 Zn NPT= 781 R0=.000050000 RMT= 2.29 Z: 30.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -2: X=0.91367000 Y=0.91367000 Z=0.91367000 MULT= 4 ISPLIT= 4 -2: X=0.91367000 Y=0.08633000 Z=0.08633000 -2: X=0.08633000 Y=0.08633000 Z=0.91367000 -2: X=0.08633000 Y=0.91367000 Z=0.08633000 Au NPT= 781 R0=.000005000 RMT= 2.41 Z: 79.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -3: X=0.18380000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT= 8 -3: X=0.00000000 Y=0.81620000 Z=0.00000000 -3: X=0.00000000 Y=0.18380000 Z=0.00000000 -3: X=0.81620000 Y=0.00000000 Z=0.00000000 -3: X=0.00000000 Y=0.00000000 Z=0.81620000 -3: X=0.00000000 Y=0.00000000 Z=0.18380000 Zn NPT= 781 R0=.000050000 RMT= 2.29 Z: 30.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 ATOM -4: X=0.15343000 Y=0.15343000 Z=0.02737000 MULT=12 ISPLIT= 8 -4: X=0.15343000 Y=0.84657000 Z=0.97263000 -4: X=0.02737000 Y=0.15343000 Z=0.15343000 -4: X=0.84657000 Y=0.84657000 Z=0.02737000 -4: X=0.15343000 Y=0.97263000 Z=0.84657000 -4: X=0.84657000 Y=0.15343000 Z=0.97263000 -4: X=0.97263000 Y=0.84657000 Z=0.15343000 -4: X=0.84657000 Y=0.02737000 Z=0.84657000 -4: X=0.02737000 Y=0.84657000 Z=0.84657000 -4: X=0.84657000 Y=0.97263000 Z=0.15343000 -4: X=0.97263000 Y=0.15343000 Z=0.84657000 -4: X=0.15343000 Y=0.02737000 Z=0.15343000 Zn NPT= 781 R0=.000050000 RMT= 2.29 Z: 30.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -5: X=0.64860000 Y=0.64860000 Z=0.64860000 MULT= 4 ISPLIT= 4 -5: X=0.64860000 Y=0.35140000 Z=0.35140000 -5: X=0.35140000 Y=0.35140000 Z=0.64860000 -5: X=0.35140000 Y=0.64860000 Z=0.35140000 Mo NPT= 781 R0=.000010000 RMT= 2.36 Z: 42.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -6: X=0.64439000 Y=0.25000000 Z=0.25000000 MULT= 6 ISPLIT= 8 -6: X=0.25000000 Y=0.35561000 Z=0.75000000 -6: X=0.25000000 Y=0.64439000 Z=0.25000000 -6: X=0.35561000 Y=0.75000000 Z=0.25000000 -6: X=0.75000000 Y=0.25000000 Z=0.35561000 -6: X=0.25000000 Y=0.25000000 Z=0.64439000 Zn NPT= 781 R0=.000050000 RMT= 2.29 Z: 30.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 ATOM -7: X=0.10684000 Y=0.10684000 Z=0.77750000 MULT=12 ISPLIT= 8 -7: X=0.10684000 Y=0.89316000 Z=0.22250000 -7: X=0.77750000 Y=0.10684000 Z=0.10684000 -7: X=0.89316000 Y=0.89316000 Z=0.77750000 -7: X=0.10684000 Y=0.22250000 Z=0.89316000 -7: X=0.89316000 Y=0.10684000 Z=0.22250000 -7: X=0.22250000 Y=0.89316000 Z=0.10684000 -7: X=0.89316000 Y=0.77750000 Z=0.89316000 -7: X=0.77750000 Y=0.89316000 Z=0.89316000 -7: X=0.89316000 Y=0.22250000 Z=0.10684000 -7: X=0.22250000 Y=0.10684000 Z=0.89316000 -7: X=0.10684000 Y=0.77750000 Z=0.10684000 Zn NPT= 781 R0=.000050000 RMT= 2.29 Z: 30.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM 8: X=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 1 ISPLIT= 2 Zn NPT= 781 R0=.000050000 RMT= 2.29 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.41428000 Y=0.41428000 Z=0.41428000 MULT= 4 ISPLIT= 4 -9: X=0.41428000 Y=0.58572000 Z=0.58572000 -9: X=0.58572000 Y=0.58572000 Z=0.41428000 -9: X=0.58572000 Y=0.41428000 Z=0.58572000 Zn NPT= 781 R0=.000050000 RMT= 2.29 Z: 30.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -10: X=0.04705000 Y=0.04705000 Z=0.65264000 MULT=12 ISPLIT= 8 -10: X=0.04705000 Y=0.95295000 Z=0.34736000 -10: X=0.65264000 Y=0.04705000 Z=0.04705000 -10: X=0.95295000 Y=0.95295000 Z=0.65264000 -10: X=0.04705000 Y=0.34736000 Z=0.95295000 -10: X=0.95295000 Y=0.04705000 Z=0.34736000 -10: X=0.34736000 Y=0.95295000 Z=0.04705000 -10: X=0.95295000 Y=0.65264000 Z=0.95295000 -10: X=0.65264000 Y=0.95295000 Z=0.95295000 -10: X=0.95295000 Y=0.34736000 Z=0.04705000 -10: X=0.34736000 Y=0.04705000 Z=0.95295000 -10: X=0.04705000 Y=0.65264000 Z=0.04705000 Zn NPT= 781 R0=.000050000 RMT= 2.29 Z: 30.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -11: X=0.18953000 Y=0.18953000 Z=0.52256000 MULT=12 ISPLIT= 8 -11: X=0.18953000 Y=0.81047000 Z=0.47744000 -11: X=0.52256000 Y=0.18953000 Z=0.18953000 -11: X=0.81047000 Y=0.81047000 Z=0.52256000 -11: X=0.18953000 Y=0.47744000 Z=0.81047000 -11: X=0.81047000 Y=0.18953000 Z=0.47744000 -11: X=0.47744000 Y=0.81047000 Z=0.18953000 -11: X=0.81047000 Y=0.52256000 Z=0.81047000 -11: X=0.52256000 Y=0.81047000 Z=0.81047000 -11: X=0.81047000 Y=0.47744000 Z=0.18953000 -11: X=0.47744000 Y=0.18953000 Z=0.81047000 -11: X=0.18953000 Y=0.52256000 Z=0.18953000 Zn NPT= 781 R0=.000050000 RMT= 2.29 Z: 30.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -12: X=0.32013000 Y=0.32013000 Z=0.32013000 MULT= 4 ISPLIT= 4 -12: X=0.32013000 Y=0.67987000 Z=0.67987000 -12: X=0.67987000 Y=0.67987000 Z=0.32013000 -12: X=0.67987000 Y=0.32013000 Z=0.67987000 Zn NPT= 781 R0=.000050000 RMT= 2.29 Z: 30.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -13: X=0.17292000 Y=0.17292000 Z=0.17292000 MULT= 4 ISPLIT= 4 -13: X=0.17292000 Y=0.82708000 Z=0.82708000 -13: X=0.82708000 Y=0.82708000 Z=0.17292000 -13: X=0.82708000 Y=0.17292000 Z=0.82708000 Zn NPT= 781 R0=.000050000 RMT= 2.29 Z: 30.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -14: X=0.08101000 Y=0.25000000 Z=0.25000000 MULT= 6 ISPLIT= 8 -14: X=0.25000000 Y=0.91899000 Z=0.75000000 -14: X=0.25000000 Y=0.08101000 Z=0.25000000 -14: X=0.91899000 Y=0.75000000 Z=0.25000000 -14: X=0.75000000 Y=0.25000000 Z=0.91899000 -14: X=0.25000000 Y=0.25000000 Z=0.08101000 Au NPT= 781 R0=.000005000 RMT= 2.41 Z: 79.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 ATOM -15: X=0.08338000 Y=0.08338000 Z=0.27027000 MULT=12 ISPLIT= 8 -15: X=0.08338000 Y=0.91662000 Z=0.72973000 -15: X=0.27027000 Y=0.08338000 Z=0.08338000 -15: X=0.91662000 Y=0.91662000 Z=0.27027000 -15: X=0.08338000 Y=0.72973000 Z=0.91662000 -15: X=0.91662000 Y=0.08338000 Z=0.72973000 -15: X=0.72973000 Y=0.91662000 Z=0.08338000 -15: X=0.91662000 Y=0.27027000 Z=0.91662000 -15: X=0.27027000 Y=0.91662000 Z=0.91662000 -15: X=0.91662000 Y=0.72973000 Z=0.08338000 -15: X=0.72973000 Y=0.08338000 Z=0.91662000 -15: X=0.08338000 Y=0.27027000 Z=0.08338000 Zn NPT= 781 R0=.000050000 RMT= 2.29 Z: 30.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000