P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 12.375816 7.337807 14.184284 90.000000 90.000000 90.000000 ATOM -1: X=0.02570000 Y=0.25000000 Z=0.67790000 MULT= 4 ISPLIT= 8 -1: X=0.97430000 Y=0.75000000 Z=0.32210000 -1: X=0.52570000 Y=0.25000000 Z=0.82210000 -1: X=0.47430000 Y=0.75000000 Z=0.17790000 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=0.14480000 Y=0.25000000 Z=0.06310000 MULT= 4 ISPLIT= 8 -2: X=0.85520000 Y=0.75000000 Z=0.93690000 -2: X=0.64480000 Y=0.25000000 Z=0.43690000 -2: X=0.35520000 Y=0.75000000 Z=0.56310000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 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=0.25730000 Y=0.25000000 Z=0.37770000 MULT= 4 ISPLIT= 8 -3: X=0.74270000 Y=0.75000000 Z=0.62230000 -3: X=0.75730000 Y=0.25000000 Z=0.12230000 -3: X=0.24270000 Y=0.75000000 Z=0.87770000 Si NPT= 781 R0=.000100000 RMT= 1.92 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000