H LATTICE,NONEQUIV.ATOMS 5 194 P63/mmc MODE OF CALC=RELA unit=bohr 16.326478 16.326478 16.407925 90.000000 90.000000120.000000 ATOM -1: X=0.20300000 Y=0.40600000 Z=0.04700000 MULT=12 ISPLIT= 8 -1: X=0.79700000 Y=0.59400000 Z=0.95300000 -1: X=0.79700000 Y=0.20300000 Z=0.54700000 -1: X=0.20300000 Y=0.79700000 Z=0.45300000 -1: X=0.40600000 Y=0.20300000 Z=0.54700000 -1: X=0.59400000 Y=0.79700000 Z=0.45300000 -1: X=0.59400000 Y=0.79700000 Z=0.04700000 -1: X=0.40600000 Y=0.20300000 Z=0.95300000 -1: X=0.79700000 Y=0.59400000 Z=0.54700000 -1: X=0.20300000 Y=0.40600000 Z=0.45300000 -1: X=0.20300000 Y=0.79700000 Z=0.04700000 -1: X=0.79700000 Y=0.20300000 Z=0.95300000 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 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 Ge NPT= 781 R0=.000050000 RMT= 2.41 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000