H LATTICE,NONEQUIV.ATOMS 5 194 P63/mmc MODE OF CALC=RELA unit=bohr 16.295675 16.295675 16.209126 90.000000 90.000000120.000000 ATOM -1: X=0.19800000 Y=0.39600000 Z=0.04800000 MULT=12 ISPLIT= 8 -1: X=0.80200000 Y=0.60400000 Z=0.95200000 -1: X=0.80200000 Y=0.19800000 Z=0.54800000 -1: X=0.19800000 Y=0.80200000 Z=0.45200000 -1: X=0.39600000 Y=0.19800000 Z=0.54800000 -1: X=0.60400000 Y=0.80200000 Z=0.45200000 -1: X=0.60400000 Y=0.80200000 Z=0.04800000 -1: X=0.39600000 Y=0.19800000 Z=0.95200000 -1: X=0.80200000 Y=0.60400000 Z=0.54800000 -1: X=0.19800000 Y=0.39600000 Z=0.45200000 -1: X=0.19800000 Y=0.80200000 Z=0.04800000 -1: X=0.80200000 Y=0.19800000 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=0.54200000 Y=0.08400000 Z=0.25000000 MULT= 6 ISPLIT= 8 -2: X=0.45800000 Y=0.91600000 Z=0.75000000 -2: X=0.45800000 Y=0.54200000 Z=0.75000000 -2: X=0.54200000 Y=0.45800000 Z=0.25000000 -2: X=0.08400000 Y=0.54200000 Z=0.75000000 -2: X=0.91600000 Y=0.45800000 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 Mo NPT= 781 R0=.000010000 RMT= 2.50000 Z: 42.00000 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 Mo NPT= 781 R0=.000010000 RMT= 2.50000 Z: 42.00000 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 Si NPT= 781 R0=.000100000 RMT= 2.13 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000