H LATTICE,NONEQUIV.ATOMS 12 193 P63/mcm MODE OF CALC=RELA unit=bohr 28.207942 28.207942 17.840904 90.000000 90.000000120.000000 ATOM -1: X=0.33333333 Y=0.66666667 Z=0.00000000 MULT= 4 ISPLIT= 4 -1: X=0.66666667 Y=0.33333333 Z=0.00000000 -1: X=0.66666666 Y=0.33333333 Z=0.50000000 -1: X=0.33333334 Y=0.66666667 Z=0.50000000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.11000000 Y=0.00000000 Z=0.25000000 MULT= 6 ISPLIT= 8 -2: X=0.89000000 Y=0.00000000 Z=0.75000000 -2: X=0.11000000 Y=0.11000000 Z=0.75000000 -2: X=0.89000000 Y=0.89000000 Z=0.25000000 -2: X=0.00000000 Y=0.11000000 Z=0.25000000 -2: X=0.00000000 Y=0.89000000 Z=0.75000000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000 0.8660254-0.5000000 -1.0000000 0.0000000 0.0000000 ATOM -3: X=0.11000000 Y=0.22000000 Z=0.00000000 MULT=12 ISPLIT= 8 -3: X=0.89000000 Y=0.78000000 Z=0.00000000 -3: X=0.89000000 Y=0.11000000 Z=0.50000000 -3: X=0.11000000 Y=0.89000000 Z=0.50000000 -3: X=0.22000000 Y=0.11000000 Z=0.00000000 -3: X=0.78000000 Y=0.89000000 Z=0.00000000 -3: X=0.11000000 Y=0.22000000 Z=0.50000000 -3: X=0.89000000 Y=0.78000000 Z=0.50000000 -3: X=0.89000000 Y=0.11000000 Z=0.00000000 -3: X=0.11000000 Y=0.89000000 Z=0.00000000 -3: X=0.78000000 Y=0.89000000 Z=0.50000000 -3: X=0.22000000 Y=0.11000000 Z=0.50000000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.56000000 Y=0.12000000 Z=0.00000000 MULT=12 ISPLIT= 8 -4: X=0.44000000 Y=0.88000000 Z=0.00000000 -4: X=0.44000000 Y=0.56000000 Z=0.50000000 -4: X=0.56000000 Y=0.44000000 Z=0.50000000 -4: X=0.12000000 Y=0.56000000 Z=0.00000000 -4: X=0.88000000 Y=0.44000000 Z=0.00000000 -4: X=0.56000000 Y=0.12000000 Z=0.50000000 -4: X=0.44000000 Y=0.88000000 Z=0.50000000 -4: X=0.44000000 Y=0.56000000 Z=0.00000000 -4: X=0.56000000 Y=0.44000000 Z=0.00000000 -4: X=0.88000000 Y=0.44000000 Z=0.50000000 -4: X=0.12000000 Y=0.56000000 Z=0.50000000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.22000000 Y=0.56000000 Z=0.25000000 MULT=12 ISPLIT= 8 -5: X=0.78000000 Y=0.44000000 Z=0.75000000 -5: X=0.66000000 Y=0.22000000 Z=0.75000000 -5: X=0.34000000 Y=0.78000000 Z=0.25000000 -5: X=0.56000000 Y=0.22000000 Z=0.25000000 -5: X=0.44000000 Y=0.78000000 Z=0.75000000 -5: X=0.44000000 Y=0.66000000 Z=0.25000000 -5: X=0.56000000 Y=0.34000000 Z=0.75000000 -5: X=0.34000000 Y=0.56000000 Z=0.75000000 -5: X=0.66000000 Y=0.44000000 Z=0.25000000 -5: X=0.78000000 Y=0.34000000 Z=0.25000000 -5: X=0.22000000 Y=0.66000000 Z=0.75000000 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=0.34000000 Y=0.45000000 Z=0.25000000 MULT=12 ISPLIT= 8 -6: X=0.66000000 Y=0.55000000 Z=0.75000000 -6: X=0.89000000 Y=0.34000000 Z=0.75000000 -6: X=0.11000000 Y=0.66000000 Z=0.25000000 -6: X=0.45000000 Y=0.34000000 Z=0.25000000 -6: X=0.55000000 Y=0.66000000 Z=0.75000000 -6: X=0.55000000 Y=0.89000000 Z=0.25000000 -6: X=0.45000000 Y=0.11000000 Z=0.75000000 -6: X=0.11000000 Y=0.45000000 Z=0.75000000 -6: X=0.89000000 Y=0.55000000 Z=0.25000000 -6: X=0.66000000 Y=0.11000000 Z=0.25000000 -6: X=0.34000000 Y=0.89000000 Z=0.75000000 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=0.11000000 Y=0.33000000 Z=0.25000000 MULT=12 ISPLIT= 8 -7: X=0.89000000 Y=0.67000000 Z=0.75000000 -7: X=0.78000000 Y=0.11000000 Z=0.75000000 -7: X=0.22000000 Y=0.89000000 Z=0.25000000 -7: X=0.33000000 Y=0.11000000 Z=0.25000000 -7: X=0.67000000 Y=0.89000000 Z=0.75000000 -7: X=0.67000000 Y=0.78000000 Z=0.25000000 -7: X=0.33000000 Y=0.22000000 Z=0.75000000 -7: X=0.22000000 Y=0.33000000 Z=0.75000000 -7: X=0.78000000 Y=0.67000000 Z=0.25000000 -7: X=0.89000000 Y=0.22000000 Z=0.25000000 -7: X=0.11000000 Y=0.78000000 Z=0.75000000 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=0.33000000 Y=0.00000000 Z=0.00000000 MULT=12 ISPLIT= 8 -8: X=0.67000000 Y=0.00000000 Z=0.00000000 -8: X=0.33000000 Y=0.33000000 Z=0.50000000 -8: X=0.67000000 Y=0.67000000 Z=0.50000000 -8: X=0.00000000 Y=0.33000000 Z=0.00000000 -8: X=0.00000000 Y=0.67000000 Z=0.00000000 -8: X=0.67000000 Y=0.00000000 Z=0.50000000 -8: X=0.33000000 Y=0.00000000 Z=0.50000000 -8: X=0.67000000 Y=0.67000000 Z=0.00000000 -8: X=0.33000000 Y=0.33000000 Z=0.00000000 -8: X=0.00000000 Y=0.67000000 Z=0.50000000 -8: X=0.00000000 Y=0.33000000 Z=0.50000000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 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 Mg NPT= 781 R0=.000100000 RMT= 2.40 Z: 12.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.44000000 Y=0.00000000 Z=0.25000000 MULT= 6 ISPLIT= 8 -10: X=0.56000000 Y=0.00000000 Z=0.75000000 -10: X=0.44000000 Y=0.44000000 Z=0.75000000 -10: X=0.56000000 Y=0.56000000 Z=0.25000000 -10: X=0.00000000 Y=0.44000000 Z=0.25000000 -10: X=0.00000000 Y=0.56000000 Z=0.75000000 Mg NPT= 781 R0=.000100000 RMT= 2.40 Z: 12.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000 0.8660254-0.5000000 -1.0000000 0.0000000 0.0000000 ATOM -11: X=0.78000000 Y=0.00000000 Z=0.25000000 MULT= 6 ISPLIT= 8 -11: X=0.22000000 Y=0.00000000 Z=0.75000000 -11: X=0.78000000 Y=0.78000000 Z=0.75000000 -11: X=0.22000000 Y=0.22000000 Z=0.25000000 -11: X=0.00000000 Y=0.78000000 Z=0.25000000 -11: X=0.00000000 Y=0.22000000 Z=0.75000000 Mg NPT= 781 R0=.000100000 RMT= 2.40 Z: 12.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000 0.8660254-0.5000000 -1.0000000 0.0000000 0.0000000 ATOM -12: X=0.22000000 Y=0.44000000 Z=0.00000000 MULT=12 ISPLIT= 8 -12: X=0.78000000 Y=0.56000000 Z=0.00000000 -12: X=0.78000000 Y=0.22000000 Z=0.50000000 -12: X=0.22000000 Y=0.78000000 Z=0.50000000 -12: X=0.44000000 Y=0.22000000 Z=0.00000000 -12: X=0.56000000 Y=0.78000000 Z=0.00000000 -12: X=0.22000000 Y=0.44000000 Z=0.50000000 -12: X=0.78000000 Y=0.56000000 Z=0.50000000 -12: X=0.78000000 Y=0.22000000 Z=0.00000000 -12: X=0.22000000 Y=0.78000000 Z=0.00000000 -12: X=0.56000000 Y=0.78000000 Z=0.50000000 -12: X=0.44000000 Y=0.22000000 Z=0.50000000 Mg NPT= 781 R0=.000100000 RMT= 2.40 Z: 12.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000