A4 H LATTICE,NONEQUIV. ATOMS120 MODE OF CALC=RELA unit=ang 18.000026 18.000026 44.572497 90.000000 90.000000120.000000 ATOM 1: X=0.33333334 Y=0.16666666 Z=0.10212883 MULT= 1 ISPLIT= 8 Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 2: X=0.83333334 Y=0.16666666 Z=0.10212883 MULT= 1 ISPLIT= 8 Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 3: X=0.33333334 Y=0.66666666 Z=0.10212883 MULT= 1 ISPLIT= 8 Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 4: X=0.83333334 Y=0.66666666 Z=0.10212883 MULT= 1 ISPLIT= 8 Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 5: X=0.00000000 Y=0.00000000 Z=0.46965737 MULT= 1 ISPLIT= 8 Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 6: X=0.50000000 Y=0.00000000 Z=0.46965737 MULT= 1 ISPLIT= 8 Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 7: X=0.00000000 Y=0.50000000 Z=0.46965737 MULT= 1 ISPLIT= 8 Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 8: X=0.50000000 Y=0.50000000 Z=0.46965737 MULT= 1 ISPLIT= 8 Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 9: X=0.16666666 Y=0.33333334 Z=0.28589310 MULT= 1 ISPLIT= 8 Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 10: X=0.66666666 Y=0.33333334 Z=0.28589310 MULT= 1 ISPLIT= 8 Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 11: X=0.16666666 Y=0.83333334 Z=0.28589310 MULT= 1 ISPLIT= 8 Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 12: X=0.66666666 Y=0.83333334 Z=0.28589310 MULT= 1 ISPLIT= 8 Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 13: X=0.16666666 Y=0.33333334 Z=0.17351758 MULT= 1 ISPLIT= 8 Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 14: X=0.66666666 Y=0.33333334 Z=0.17351758 MULT= 1 ISPLIT= 8 Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 15: X=0.16666666 Y=0.83333334 Z=0.17351758 MULT= 1 ISPLIT= 8 Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 16: X=0.66666666 Y=0.83333334 Z=0.17351758 MULT= 1 ISPLIT= 8 Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 17: X=0.33333334 Y=0.16666666 Z=0.54104611 MULT= 1 ISPLIT= 8 Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 18: X=0.83333334 Y=0.16666666 Z=0.54104611 MULT= 1 ISPLIT= 8 Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 19: X=0.33333334 Y=0.66666666 Z=0.54104611 MULT= 1 ISPLIT= 8 Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 20: X=0.83333334 Y=0.66666666 Z=0.54104611 MULT= 1 ISPLIT= 8 Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 21: X=0.00000000 Y=0.00000000 Z=0.35728184 MULT= 1 ISPLIT= 8 Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 22: X=0.50000000 Y=0.00000000 Z=0.35728184 MULT= 1 ISPLIT= 8 Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 23: X=0.00000000 Y=0.50000000 Z=0.35728184 MULT= 1 ISPLIT= 8 Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 24: X=0.50000000 Y=0.50000000 Z=0.35728184 MULT= 1 ISPLIT= 8 Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 25: X=0.16666666 Y=0.33333334 Z=0.44916398 MULT= 1 ISPLIT= 8 Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 26: X=0.66666666 Y=0.33333334 Z=0.44916398 MULT= 1 ISPLIT= 8 Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 27: X=0.16666666 Y=0.83333334 Z=0.44916398 MULT= 1 ISPLIT= 8 Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 28: X=0.66666666 Y=0.83333334 Z=0.44916398 MULT= 1 ISPLIT= 8 Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 29: X=0.33333334 Y=0.16666666 Z=0.26539971 MULT= 1 ISPLIT= 8 Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 30: X=0.83333334 Y=0.16666666 Z=0.26539971 MULT= 1 ISPLIT= 8 Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 31: X=0.33333334 Y=0.66666666 Z=0.26539971 MULT= 1 ISPLIT= 8 Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 32: X=0.83333334 Y=0.66666666 Z=0.26539971 MULT= 1 ISPLIT= 8 Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 33: X=0.00000000 Y=0.00000000 Z=0.08163544 MULT= 1 ISPLIT= 8 Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 34: X=0.50000000 Y=0.00000000 Z=0.08163544 MULT= 1 ISPLIT= 8 Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 35: X=0.00000000 Y=0.50000000 Z=0.08163544 MULT= 1 ISPLIT= 8 Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 36: X=0.50000000 Y=0.50000000 Z=0.08163544 MULT= 1 ISPLIT= 8 Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 37: X=0.33333334 Y=0.16666666 Z=0.37777523 MULT= 1 ISPLIT= 8 Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 38: X=0.83333334 Y=0.16666666 Z=0.37777523 MULT= 1 ISPLIT= 8 Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 39: X=0.33333334 Y=0.66666666 Z=0.37777523 MULT= 1 ISPLIT= 8 Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 40: X=0.83333334 Y=0.66666666 Z=0.37777523 MULT= 1 ISPLIT= 8 Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 41: X=0.00000000 Y=0.00000000 Z=0.19401096 MULT= 1 ISPLIT= 8 Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 42: X=0.50000000 Y=0.00000000 Z=0.19401096 MULT= 1 ISPLIT= 8 Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 43: X=0.00000000 Y=0.50000000 Z=0.19401096 MULT= 1 ISPLIT= 8 Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 44: X=0.50000000 Y=0.50000000 Z=0.19401096 MULT= 1 ISPLIT= 8 Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 45: X=0.16666666 Y=0.33333334 Z=0.01024670 MULT= 1 ISPLIT= 8 Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 46: X=0.66666666 Y=0.33333334 Z=0.01024670 MULT= 1 ISPLIT= 8 Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 47: X=0.16666666 Y=0.83333334 Z=0.01024670 MULT= 1 ISPLIT= 8 Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 48: X=0.66666666 Y=0.83333334 Z=0.01024670 MULT= 1 ISPLIT= 8 Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 49: X=0.16666666 Y=0.48645834 Z=0.22970534 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 50: X=0.66666666 Y=0.48645834 Z=0.22970534 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 51: X=0.16666666 Y=0.98645834 Z=0.22970534 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 52: X=0.66666666 Y=0.98645834 Z=0.22970534 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 53: X=0.33333334 Y=0.31979167 Z=0.04594107 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 54: X=0.83333334 Y=0.31979167 Z=0.04594107 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 55: X=0.33333334 Y=0.81979167 Z=0.04594107 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 56: X=0.83333334 Y=0.81979167 Z=0.04594107 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 57: X=0.00000000 Y=0.15312500 Z=0.41346961 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 58: X=0.50000000 Y=0.15312500 Z=0.41346961 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 59: X=0.00000000 Y=0.65312500 Z=0.41346961 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 60: X=0.50000000 Y=0.65312500 Z=0.41346961 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 61: X=0.01354166 Y=0.18020833 Z=0.22970534 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 62: X=0.51354166 Y=0.18020833 Z=0.22970534 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 63: X=0.01354166 Y=0.68020833 Z=0.22970534 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 64: X=0.51354166 Y=0.68020833 Z=0.22970534 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 65: X=0.18020833 Y=0.01354166 Z=0.04594107 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 66: X=0.68020833 Y=0.01354166 Z=0.04594107 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 67: X=0.18020833 Y=0.51354166 Z=0.04594107 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 68: X=0.68020833 Y=0.51354166 Z=0.04594107 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 69: X=0.34687500 Y=0.34687500 Z=0.41346961 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 70: X=0.84687500 Y=0.34687500 Z=0.41346961 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 71: X=0.34687500 Y=0.84687500 Z=0.41346961 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 72: X=0.84687500 Y=0.84687500 Z=0.41346961 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 73: X=0.31979167 Y=0.33333334 Z=0.22970534 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 74: X=0.81979167 Y=0.33333334 Z=0.22970534 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 75: X=0.31979167 Y=0.83333334 Z=0.22970534 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 76: X=0.81979167 Y=0.83333334 Z=0.22970534 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 77: X=0.48645834 Y=0.16666666 Z=0.04594107 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 78: X=0.98645834 Y=0.16666666 Z=0.04594107 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 79: X=0.48645834 Y=0.66666666 Z=0.04594107 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 80: X=0.98645834 Y=0.66666666 Z=0.04594107 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 81: X=0.15312500 Y=0.00000000 Z=0.41346961 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 82: X=0.65312500 Y=0.00000000 Z=0.41346961 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 83: X=0.15312500 Y=0.50000000 Z=0.41346961 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 84: X=0.65312500 Y=0.50000000 Z=0.41346961 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 85: X=0.33333334 Y=0.01354166 Z=0.32158747 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 86: X=0.83333334 Y=0.01354166 Z=0.32158747 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 87: X=0.33333334 Y=0.51354166 Z=0.32158747 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 88: X=0.83333334 Y=0.51354166 Z=0.32158747 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 89: X=0.15312500 Y=0.15312500 Z=0.13782320 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 90: X=0.65312500 Y=0.15312500 Z=0.13782320 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 91: X=0.15312500 Y=0.65312500 Z=0.13782320 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 92: X=0.65312500 Y=0.65312500 Z=0.13782320 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 93: X=0.31979167 Y=0.48645834 Z=0.50535174 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 94: X=0.81979167 Y=0.48645834 Z=0.50535174 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 95: X=0.31979167 Y=0.98645834 Z=0.50535174 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 96: X=0.81979167 Y=0.98645834 Z=0.50535174 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 97: X=0.00000000 Y=0.34687500 Z=0.13782320 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 98: X=0.50000000 Y=0.34687500 Z=0.13782320 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 99: X=0.00000000 Y=0.84687500 Z=0.13782320 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 100: X=0.50000000 Y=0.84687500 Z=0.13782320 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 101: X=0.16666666 Y=0.18020833 Z=0.50535174 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 102: X=0.66666666 Y=0.18020833 Z=0.50535174 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 103: X=0.16666666 Y=0.68020833 Z=0.50535174 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 104: X=0.66666666 Y=0.68020833 Z=0.50535174 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 105: X=0.48645834 Y=0.31979167 Z=0.32158747 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 106: X=0.98645834 Y=0.31979167 Z=0.32158747 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 107: X=0.48645834 Y=0.81979167 Z=0.32158747 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 108: X=0.98645834 Y=0.81979167 Z=0.32158747 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 109: X=0.18020833 Y=0.16666666 Z=0.32158747 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 110: X=0.68020833 Y=0.16666666 Z=0.32158747 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 111: X=0.18020833 Y=0.66666666 Z=0.32158747 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 112: X=0.68020833 Y=0.66666666 Z=0.32158747 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 113: X=0.34687500 Y=0.00000000 Z=0.13782320 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 114: X=0.84687500 Y=0.00000000 Z=0.13782320 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 115: X=0.34687500 Y=0.50000000 Z=0.13782320 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 116: X=0.84687500 Y=0.50000000 Z=0.13782320 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 117: X=0.01354166 Y=0.33333334 Z=0.50535174 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 118: X=0.51354166 Y=0.33333334 Z=0.50535174 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 119: X=0.01354166 Y=0.83333334 Z=0.50535174 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 120: X=0.51354166 Y=0.83333334 Z=0.50535174 MULT= 1 ISPLIT= 8 O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0 NUMBER OF SYMMETRY OPERATIONS