P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 13.099582 6.623868 15.488195 90.000000 90.000000 90.000000 ATOM -1: X=0.04230000 Y=0.25000000 Z=0.66690000 MULT= 4 ISPLIT= 8 -1: X=0.95770000 Y=0.75000000 Z=0.33310000 -1: X=0.54230000 Y=0.25000000 Z=0.83310000 -1: X=0.45770000 Y=0.75000000 Z=0.16690000 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=0.13450000 Y=0.25000000 Z=0.06210000 MULT= 4 ISPLIT= 8 -2: X=0.86550000 Y=0.75000000 Z=0.93790000 -2: X=0.63450000 Y=0.25000000 Z=0.43790000 -2: X=0.36550000 Y=0.75000000 Z=0.56210000 Mo NPT= 781 R0=.000010000 RMT= 2.50000 Z: 42.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.25630000 Y=0.25000000 Z=0.36360000 MULT= 4 ISPLIT= 8 -3: X=0.74370000 Y=0.75000000 Z=0.63640000 -3: X=0.75630000 Y=0.25000000 Z=0.13640000 -3: X=0.24370000 Y=0.75000000 Z=0.86360000 Si NPT= 781 R0=.000100000 RMT= 2.06 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000