P LATTICE,NONEQUIV.ATOMS 4 86 P42/n MODE OF CALC=RELA unit=bohr 20.635809 20.635809 10.242316 90.000000 90.000000 90.000000 ATOM -1: X=0.53700000 Y=0.06300000 Z=0.25900000 MULT= 8 ISPLIT= 8 -1: X=0.46300000 Y=0.93700000 Z=0.74100000 -1: X=0.93700000 Y=0.03700000 Z=0.75900000 -1: X=0.06300000 Y=0.96300000 Z=0.24100000 -1: X=0.96300000 Y=0.43700000 Z=0.25900000 -1: X=0.03700000 Y=0.56300000 Z=0.74100000 -1: X=0.56300000 Y=0.46300000 Z=0.75900000 -1: X=0.43700000 Y=0.53700000 Z=0.24100000 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=0.10200000 Y=0.23400000 Z=0.52100000 MULT= 8 ISPLIT= 8 -2: X=0.89800000 Y=0.76600000 Z=0.47900000 -2: X=0.76600000 Y=0.60200000 Z=0.02100000 -2: X=0.23400000 Y=0.39800000 Z=0.97900000 -2: X=0.39800000 Y=0.26600000 Z=0.52100000 -2: X=0.60200000 Y=0.73400000 Z=0.47900000 -2: X=0.73400000 Y=0.89800000 Z=0.02100000 -2: X=0.26600000 Y=0.10200000 Z=0.97900000 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=0.14900000 Y=0.66500000 Z=0.21900000 MULT= 8 ISPLIT= 8 -3: X=0.85100000 Y=0.33500000 Z=0.78100000 -3: X=0.33500000 Y=0.64900000 Z=0.71900000 -3: X=0.66500000 Y=0.35100000 Z=0.28100000 -3: X=0.35100000 Y=0.83500000 Z=0.21900000 -3: X=0.64900000 Y=0.16500000 Z=0.78100000 -3: X=0.16500000 Y=0.85100000 Z=0.71900000 -3: X=0.83500000 Y=0.14900000 Z=0.28100000 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 -4: X=0.04100000 Y=0.22700000 Z=0.02100000 MULT= 8 ISPLIT= 8 -4: X=0.95900000 Y=0.77300000 Z=0.97900000 -4: X=0.77300000 Y=0.54100000 Z=0.52100000 -4: X=0.22700000 Y=0.45900000 Z=0.47900000 -4: X=0.45900000 Y=0.27300000 Z=0.02100000 -4: X=0.54100000 Y=0.72700000 Z=0.97900000 -4: X=0.72700000 Y=0.95900000 Z=0.52100000 -4: X=0.27300000 Y=0.04100000 Z=0.47900000 Ge NPT= 781 R0=.000050000 RMT= 2.49 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000