H LATTICE,NONEQUIV.ATOMS 5 194 P63/mmc MODE OF CALC=RELA unit=bohr 16.391673 16.391673 16.434381 90.000000 90.000000120.000000 ATOM -1: X=0.19900000 Y=0.39800000 Z=0.04800000 MULT=12 ISPLIT= 8 -1: X=0.80100000 Y=0.60200000 Z=0.95200000 -1: X=0.80100000 Y=0.19900000 Z=0.54800000 -1: X=0.19900000 Y=0.80100000 Z=0.45200000 -1: X=0.39800000 Y=0.19900000 Z=0.54800000 -1: X=0.60200000 Y=0.80100000 Z=0.45200000 -1: X=0.60200000 Y=0.80100000 Z=0.04800000 -1: X=0.39800000 Y=0.19900000 Z=0.95200000 -1: X=0.80100000 Y=0.60200000 Z=0.54800000 -1: X=0.19900000 Y=0.39800000 Z=0.45200000 -1: X=0.19900000 Y=0.80100000 Z=0.04800000 -1: X=0.80100000 Y=0.19900000 Z=0.95200000 Hf NPT= 781 R0=.000005000 RMT= 2.50000 Z: 72.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.54000000 Y=0.08000000 Z=0.25000000 MULT= 6 ISPLIT= 8 -2: X=0.46000000 Y=0.92000000 Z=0.75000000 -2: X=0.46000000 Y=0.54000000 Z=0.75000000 -2: X=0.54000000 Y=0.46000000 Z=0.25000000 -2: X=0.08000000 Y=0.54000000 Z=0.75000000 -2: X=0.92000000 Y=0.46000000 Z=0.25000000 Hf NPT= 781 R0=.000005000 RMT= 2.50000 Z: 72.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.89000000 Y=0.78000000 Z=0.25000000 MULT= 6 ISPLIT= 8 -3: X=0.11000000 Y=0.22000000 Z=0.75000000 -3: X=0.11000000 Y=0.89000000 Z=0.75000000 -3: X=0.89000000 Y=0.11000000 Z=0.25000000 -3: X=0.78000000 Y=0.89000000 Z=0.75000000 -3: X=0.22000000 Y=0.11000000 Z=0.25000000 W NPT= 781 R0=.000005000 RMT= 2.50000 Z: 74.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 4 -4: X=0.00000000 Y=0.00000000 Z=0.50000000 W NPT= 781 R0=.000005000 RMT= 2.50000 Z: 74.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.33333333 Y=0.66666667 Z=0.25000000 MULT= 2 ISPLIT= 4 -5: X=0.66666667 Y=0.33333333 Z=0.75000000 As NPT= 781 R0=.000050000 RMT= 2.45 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000