H LATTICE,NONEQUIV.ATOMS 10 176 P63/m MODE OF CALC=RELA unit=bohr 19.804330 19.804330 15.733860 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT= 4 -1: X=0.00000000 Y=0.00000000 Z=0.75000000 Ag NPT= 781 R0=.000010000 RMT= 2.05 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.27180000 Y=0.43420000 Z=0.25000000 MULT= 6 ISPLIT= 8 -2: X=0.72820000 Y=0.56580000 Z=0.75000000 -2: X=0.83760000 Y=0.27180000 Z=0.75000000 -2: X=0.16240000 Y=0.72820000 Z=0.25000000 -2: X=0.56580000 Y=0.83760000 Z=0.25000000 -2: X=0.43420000 Y=0.16240000 Z=0.75000000 Cd NPT= 781 R0=.000010000 RMT= 2.15 Z: 48.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.41573000 Y=0.13782000 Z=0.25000000 MULT= 6 ISPLIT= 8 -3: X=0.58427000 Y=0.86218000 Z=0.75000000 -3: X=0.27791000 Y=0.41573000 Z=0.75000000 -3: X=0.72209000 Y=0.58427000 Z=0.25000000 -3: X=0.86218000 Y=0.27791000 Z=0.25000000 -3: X=0.13782000 Y=0.72209000 Z=0.75000000 Hf NPT= 781 R0=.000005000 RMT= 1.97 Z: 72.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.33333333 Y=0.66666667 Z=0.25000000 MULT= 2 ISPLIT= 4 -4: X=0.66666667 Y=0.33333333 Z=0.75000000 F NPT= 781 R0=.000100000 RMT= 1.78 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.05900000 Y=0.47400000 Z=0.25000000 MULT= 6 ISPLIT= 8 -5: X=0.94100000 Y=0.52600000 Z=0.75000000 -5: X=0.58500000 Y=0.05900000 Z=0.75000000 -5: X=0.41500000 Y=0.94100000 Z=0.25000000 -5: X=0.52600000 Y=0.58500000 Z=0.25000000 -5: X=0.47400000 Y=0.41500000 Z=0.75000000 F NPT= 781 R0=.000100000 RMT= 1.78 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.63350000 Y=0.18400000 Z=0.25000000 MULT= 6 ISPLIT= 8 -6: X=0.36650000 Y=0.81600000 Z=0.75000000 -6: X=0.44950000 Y=0.63350000 Z=0.75000000 -6: X=0.55050000 Y=0.36650000 Z=0.25000000 -6: X=0.81600000 Y=0.44950000 Z=0.25000000 -6: X=0.18400000 Y=0.55050000 Z=0.75000000 F NPT= 781 R0=.000100000 RMT= 1.78 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.42460000 Y=0.14570000 Z=0.01090000 MULT=12 ISPLIT= 8 -7: X=0.57540000 Y=0.85430000 Z=0.98910000 -7: X=0.27890000 Y=0.42460000 Z=0.51090000 -7: X=0.72110000 Y=0.57540000 Z=0.48910000 -7: X=0.85430000 Y=0.27890000 Z=0.01090000 -7: X=0.14570000 Y=0.72110000 Z=0.98910000 -7: X=0.57540000 Y=0.85430000 Z=0.51090000 -7: X=0.42460000 Y=0.14570000 Z=0.48910000 -7: X=0.72110000 Y=0.57540000 Z=0.01090000 -7: X=0.27890000 Y=0.42460000 Z=0.98910000 -7: X=0.14570000 Y=0.72110000 Z=0.51090000 -7: X=0.85430000 Y=0.27890000 Z=0.48910000 F NPT= 781 R0=.000100000 RMT= 1.78 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.27970000 Y=0.22570000 Z=0.25000000 MULT= 6 ISPLIT= 8 -8: X=0.72030000 Y=0.77430000 Z=0.75000000 -8: X=0.05400000 Y=0.27970000 Z=0.75000000 -8: X=0.94600000 Y=0.72030000 Z=0.25000000 -8: X=0.77430000 Y=0.05400000 Z=0.25000000 -8: X=0.22570000 Y=0.94600000 Z=0.75000000 F NPT= 781 R0=.000100000 RMT= 1.78 Z: 9.00000 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=0.00000000 MULT= 2 ISPLIT= 4 -9: X=0.00000000 Y=0.00000000 Z=0.50000000 F NPT= 781 R0=.000100000 RMT= 1.78 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.03550000 Y=0.23550000 Z=0.25000000 MULT= 6 ISPLIT= 8 -10: X=0.96450000 Y=0.76450000 Z=0.75000000 -10: X=0.80000000 Y=0.03550000 Z=0.75000000 -10: X=0.20000000 Y=0.96450000 Z=0.25000000 -10: X=0.76450000 Y=0.80000000 Z=0.25000000 -10: X=0.23550000 Y=0.20000000 Z=0.75000000 F NPT= 781 R0=.000100000 RMT= 1.78 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000