H LATTICE,NONEQUIV.ATOMS 13 147 P-3 MODE OF CALC=RELA unit=bohr 23.083005 23.083005 16.079680 90.000000 90.000000120.000000 ATOM -1: X=0.24400000 Y=0.20700000 Z=0.41700000 MULT= 6 ISPLIT= 8 -1: X=0.75600000 Y=0.79300000 Z=0.58300000 -1: X=0.79300000 Y=0.03700000 Z=0.41700000 -1: X=0.20700000 Y=0.96300000 Z=0.58300000 -1: X=0.96300000 Y=0.75600000 Z=0.41700000 -1: X=0.03700000 Y=0.24400000 Z=0.58300000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.23300000 Y=0.22000000 Z=0.07500000 MULT= 6 ISPLIT= 8 -2: X=0.76700000 Y=0.78000000 Z=0.92500000 -2: X=0.78000000 Y=0.01300000 Z=0.07500000 -2: X=0.22000000 Y=0.98700000 Z=0.92500000 -2: X=0.98700000 Y=0.76700000 Z=0.07500000 -2: X=0.01300000 Y=0.23300000 Z=0.92500000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.29600000 Y=0.43500000 Z=0.29400000 MULT= 6 ISPLIT= 8 -3: X=0.70400000 Y=0.56500000 Z=0.70600000 -3: X=0.56500000 Y=0.86100000 Z=0.29400000 -3: X=0.43500000 Y=0.13900000 Z=0.70600000 -3: X=0.13900000 Y=0.70400000 Z=0.29400000 -3: X=0.86100000 Y=0.29600000 Z=0.70600000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.42200000 Y=0.10800000 Z=0.37400000 MULT= 6 ISPLIT= 8 -4: X=0.57800000 Y=0.89200000 Z=0.62600000 -4: X=0.89200000 Y=0.31400000 Z=0.37400000 -4: X=0.10800000 Y=0.68600000 Z=0.62600000 -4: X=0.68600000 Y=0.57800000 Z=0.37400000 -4: X=0.31400000 Y=0.42200000 Z=0.62600000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.47100000 Y=0.36300000 Z=0.20600000 MULT= 6 ISPLIT= 8 -5: X=0.52900000 Y=0.63700000 Z=0.79400000 -5: X=0.63700000 Y=0.10800000 Z=0.20600000 -5: X=0.36300000 Y=0.89200000 Z=0.79400000 -5: X=0.89200000 Y=0.52900000 Z=0.20600000 -5: X=0.10800000 Y=0.47100000 Z=0.79400000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.08700000 Y=0.44500000 Z=0.12900000 MULT= 6 ISPLIT= 8 -6: X=0.91300000 Y=0.55500000 Z=0.87100000 -6: X=0.55500000 Y=0.64200000 Z=0.12900000 -6: X=0.44500000 Y=0.35800000 Z=0.87100000 -6: X=0.35800000 Y=0.91300000 Z=0.12900000 -6: X=0.64200000 Y=0.08700000 Z=0.87100000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.33333333 Y=0.66666667 Z=0.67500000 MULT= 2 ISPLIT= 4 -7: X=0.66666667 Y=0.33333333 Z=0.32500000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.33333333 Y=0.66666667 Z=0.18800000 MULT= 2 ISPLIT= 4 -8: X=0.66666667 Y=0.33333333 Z=0.81200000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.00000000 Y=0.00000000 Z=0.50000000 MULT= 1 ISPLIT= 4 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.02200000 Y=0.18600000 Z=0.25400000 MULT= 6 ISPLIT= 8 -11: X=0.97800000 Y=0.81400000 Z=0.74600000 -11: X=0.81400000 Y=0.83600000 Z=0.25400000 -11: X=0.18600000 Y=0.16400000 Z=0.74600000 -11: X=0.16400000 Y=0.97800000 Z=0.25400000 -11: X=0.83600000 Y=0.02200000 Z=0.74600000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.47300000 Y=0.16700000 Z=0.04300000 MULT= 6 ISPLIT= 8 -12: X=0.52700000 Y=0.83300000 Z=0.95700000 -12: X=0.83300000 Y=0.30600000 Z=0.04300000 -12: X=0.16700000 Y=0.69400000 Z=0.95700000 -12: X=0.69400000 Y=0.52700000 Z=0.04300000 -12: X=0.30600000 Y=0.47300000 Z=0.95700000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.14000000 Y=0.49800000 Z=0.45600000 MULT= 6 ISPLIT= 8 -13: X=0.86000000 Y=0.50200000 Z=0.54400000 -13: X=0.50200000 Y=0.64200000 Z=0.45600000 -13: X=0.49800000 Y=0.35800000 Z=0.54400000 -13: X=0.35800000 Y=0.86000000 Z=0.45600000 -13: X=0.64200000 Y=0.14000000 Z=0.54400000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000