H LATTICE,NONEQUIV.ATOMS 10 176 P63/m MODE OF CALC=RELA unit=bohr 19.879919 19.879919 15.658271 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= 2.04 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=0.27257000 Y=0.43437000 Z=0.25000000 MULT= 6 ISPLIT= 8 -2: X=0.72743000 Y=0.56563000 Z=0.75000000 -2: X=0.83820000 Y=0.27257000 Z=0.75000000 -2: X=0.16180000 Y=0.72743000 Z=0.25000000 -2: X=0.56563000 Y=0.83820000 Z=0.25000000 -2: X=0.43437000 Y=0.16180000 Z=0.75000000 Cd NPT= 781 R0=.000010000 RMT= 2.14 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=0.41580000 Y=0.13759000 Z=0.25000000 MULT= 6 ISPLIT= 8 -3: X=0.58420000 Y=0.86241000 Z=0.75000000 -3: X=0.27821000 Y=0.41580000 Z=0.75000000 -3: X=0.72179000 Y=0.58420000 Z=0.25000000 -3: X=0.86241000 Y=0.27821000 Z=0.25000000 -3: X=0.13759000 Y=0.72179000 Z=0.75000000 Zr NPT= 781 R0=.000010000 RMT= 1.90 Z: 40.00000 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= 1.81 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=0.05910000 Y=0.47340000 Z=0.25000000 MULT= 6 ISPLIT= 8 -5: X=0.94090000 Y=0.52660000 Z=0.75000000 -5: X=0.58570000 Y=0.05910000 Z=0.75000000 -5: X=0.41430000 Y=0.94090000 Z=0.25000000 -5: X=0.52660000 Y=0.58570000 Z=0.25000000 -5: X=0.47340000 Y=0.41430000 Z=0.75000000 F NPT= 781 R0=.000100000 RMT= 1.81 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=0.63410000 Y=0.18410000 Z=0.25000000 MULT= 6 ISPLIT= 8 -6: X=0.36590000 Y=0.81590000 Z=0.75000000 -6: X=0.45000000 Y=0.63410000 Z=0.75000000 -6: X=0.55000000 Y=0.36590000 Z=0.25000000 -6: X=0.81590000 Y=0.45000000 Z=0.25000000 -6: X=0.18410000 Y=0.55000000 Z=0.75000000 F NPT= 781 R0=.000100000 RMT= 1.81 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=0.42520000 Y=0.14560000 Z=0.01150000 MULT=12 ISPLIT= 8 -7: X=0.57480000 Y=0.85440000 Z=0.98850000 -7: X=0.27960000 Y=0.42520000 Z=0.51150000 -7: X=0.72040000 Y=0.57480000 Z=0.48850000 -7: X=0.85440000 Y=0.27960000 Z=0.01150000 -7: X=0.14560000 Y=0.72040000 Z=0.98850000 -7: X=0.57480000 Y=0.85440000 Z=0.51150000 -7: X=0.42520000 Y=0.14560000 Z=0.48850000 -7: X=0.72040000 Y=0.57480000 Z=0.01150000 -7: X=0.27960000 Y=0.42520000 Z=0.98850000 -7: X=0.14560000 Y=0.72040000 Z=0.51150000 -7: X=0.85440000 Y=0.27960000 Z=0.48850000 F NPT= 781 R0=.000100000 RMT= 1.81 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= 1.81 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= 1.81 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=0.23520000 Z=0.25000000 MULT= 6 ISPLIT= 8 -10: X=0.96450000 Y=0.76480000 Z=0.75000000 -10: X=0.80030000 Y=0.03550000 Z=0.75000000 -10: X=0.19970000 Y=0.96450000 Z=0.25000000 -10: X=0.76480000 Y=0.80030000 Z=0.25000000 -10: X=0.23520000 Y=0.19970000 Z=0.75000000 F NPT= 781 R0=.000100000 RMT= 1.81 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000