P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 12.220859 6.608372 16.338572 90.000000 90.000000 90.000000 ATOM -1: X=0.11500000 Y=0.25000000 Z=0.04000000 MULT= 4 ISPLIT= 8 -1: X=0.88500000 Y=0.75000000 Z=0.96000000 -1: X=0.61500000 Y=0.25000000 Z=0.46000000 -1: X=0.38500000 Y=0.75000000 Z=0.54000000 P NPT= 781 R0=.000100000 RMT= 2.17 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.08800000 Y=0.25000000 Z=0.64000000 MULT= 4 ISPLIT= 8 -2: X=0.91200000 Y=0.75000000 Z=0.36000000 -2: X=0.58800000 Y=0.25000000 Z=0.86000000 -2: X=0.41200000 Y=0.75000000 Z=0.14000000 P NPT= 781 R0=.000100000 RMT= 2.17 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.21800000 Y=0.25000000 Z=0.34100000 MULT= 4 ISPLIT= 8 -3: X=0.78200000 Y=0.75000000 Z=0.65900000 -3: X=0.71800000 Y=0.25000000 Z=0.15900000 -3: X=0.28200000 Y=0.75000000 Z=0.84100000 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