H LATTICE,NONEQUIV.ATOMS 5 194 P63/mmc MODE OF CALC=RELA unit=bohr 10.100586 10.100586 32.805646 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.09400000 MULT= 4 ISPLIT= 4 -1: X=0.00000000 Y=0.00000000 Z=0.90600000 -1: X=0.00000000 Y=0.00000000 Z=0.59400000 -1: X=0.00000000 Y=0.00000000 Z=0.40600000 Hf NPT= 781 R0=.000005000 RMT= 2.50000 Z: 72.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.33333333 Y=0.66666667 Z=0.65600000 MULT= 4 ISPLIT= 4 -2: X=0.66666667 Y=0.33333333 Z=0.34400000 -2: X=0.66666666 Y=0.33333333 Z=0.15600000 -2: X=0.33333334 Y=0.66666667 Z=0.84400000 Hf NPT= 781 R0=.000005000 RMT= 2.50000 Z: 72.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.33333333 Y=0.66666667 Z=0.12500000 MULT= 4 ISPLIT= 4 -3: X=0.66666667 Y=0.33333333 Z=0.87500000 -3: X=0.66666666 Y=0.33333333 Z=0.62500000 -3: X=0.33333334 Y=0.66666667 Z=0.37500000 Mo NPT= 781 R0=.000010000 RMT= 2.50 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 -4: X=0.50000000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT= 8 -4: X=0.50000000 Y=0.50000000 Z=0.50000000 -4: X=0.00000000 Y=0.50000000 Z=0.50000000 -4: X=0.00000000 Y=0.50000000 Z=0.00000000 -4: X=0.50000000 Y=0.00000000 Z=0.50000000 -4: X=0.50000000 Y=0.50000000 Z=0.00000000 Mo NPT= 781 R0=.000010000 RMT= 2.50 Z: 42.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.16700000 Y=0.33400000 Z=0.25000000 MULT= 6 ISPLIT= 8 -5: X=0.83300000 Y=0.66600000 Z=0.75000000 -5: X=0.83300000 Y=0.16700000 Z=0.75000000 -5: X=0.16700000 Y=0.83300000 Z=0.25000000 -5: X=0.33400000 Y=0.16700000 Z=0.75000000 -5: X=0.66600000 Y=0.83300000 Z=0.25000000 Mo NPT= 781 R0=.000010000 RMT= 2.50 Z: 42.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000