H LATTICE,NONEQUIV.ATOMS 5 194 P63/mmc MODE OF CALC=RELA unit=bohr 16.261093 16.261093 16.178701 90.000000 90.000000120.000000 ATOM -1: X=0.19700000 Y=0.39400000 Z=0.04800000 MULT=12 ISPLIT=15 -1: X=0.80300000 Y=0.60600000 Z=0.95200000 -1: X=0.80300000 Y=0.19700000 Z=0.54800000 -1: X=0.19700000 Y=0.80300000 Z=0.45200000 -1: X=0.39400000 Y=0.19700000 Z=0.54800000 -1: X=0.60600000 Y=0.80300000 Z=0.45200000 -1: X=0.60600000 Y=0.80300000 Z=0.04800000 -1: X=0.39400000 Y=0.19700000 Z=0.95200000 -1: X=0.80300000 Y=0.60600000 Z=0.54800000 -1: X=0.19700000 Y=0.39400000 Z=0.45200000 -1: X=0.19700000 Y=0.80300000 Z=0.04800000 -1: X=0.80300000 Y=0.19700000 Z=0.95200000 Hf NPT= 781 R0=.000005000 RMT= 2.00000 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=0.54200000 Y=0.08400000 Z=0.25000000 MULT= 6 ISPLIT=15 -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= 2.00000 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=0.89000000 Y=0.78000000 Z=0.25000000 MULT= 6 ISPLIT=15 -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 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=15 -4: X=0.00000000 Y=0.00000000 Z=0.50000000 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 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=15 -5: X=0.66666667 Y=0.33333333 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.00000 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000