P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 12.477862 7.464418 14.394044 90.000000 90.000000 90.000000 ATOM -1: X=0.02990000 Y=0.25000000 Z=0.68630000 MULT= 4 ISPLIT= 8 -1: X=0.97010000 Y=0.75000000 Z=0.31370000 -1: X=0.52990000 Y=0.25000000 Z=0.81370000 -1: X=0.47010000 Y=0.75000000 Z=0.18630000 Hf NPT= 781 R0=.000005000 RMT= 2.50000 Z: 72.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.14250000 Y=0.25000000 Z=0.06170000 MULT= 4 ISPLIT= 8 -2: X=0.85750000 Y=0.75000000 Z=0.93830000 -2: X=0.64250000 Y=0.25000000 Z=0.43830000 -2: X=0.35750000 Y=0.75000000 Z=0.56170000 Pt NPT= 781 R0=.000005000 RMT= 2.48 Z: 78.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.25060000 Y=0.25000000 Z=0.37850000 MULT= 4 ISPLIT= 8 -3: X=0.74940000 Y=0.75000000 Z=0.62150000 -3: X=0.75060000 Y=0.25000000 Z=0.12150000 -3: X=0.24940000 Y=0.75000000 Z=0.87850000 Ge NPT= 781 R0=.000050000 RMT= 2.25 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000