P LATTICE,NONEQUIV.ATOMS 9 58 Pnnm MODE OF CALC=RELA unit=bohr 19.987633 28.776750 13.749647 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.50000000 Y=0.50000000 Z=0.50000000 Ti NPT= 781 R0=.000050000 RMT= 2.35 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.03018000 Y=0.73536000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.96982000 Y=0.26464000 Z=0.00000000 -2: X=0.46982000 Y=0.23536000 Z=0.50000000 -2: X=0.53018000 Y=0.76464000 Z=0.50000000 Ti NPT= 781 R0=.000050000 RMT= 2.35 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.25987000 Y=0.13576000 Z=0.28886000 MULT= 8 ISPLIT= 8 -3: X=0.74013000 Y=0.86424000 Z=0.71114000 -3: X=0.25987000 Y=0.13576000 Z=0.71114000 -3: X=0.74013000 Y=0.86424000 Z=0.28886000 -3: X=0.24013000 Y=0.63576000 Z=0.78886000 -3: X=0.75987000 Y=0.36424000 Z=0.21114000 -3: X=0.24013000 Y=0.63576000 Z=0.21114000 -3: X=0.75987000 Y=0.36424000 Z=0.78886000 Ti NPT= 781 R0=.000050000 RMT= 2.35 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.25025000 Y=0.01665000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.74975000 Y=0.98335000 Z=0.00000000 -4: X=0.24975000 Y=0.51665000 Z=0.50000000 -4: X=0.75025000 Y=0.48335000 Z=0.50000000 Br NPT= 781 R0=.000050000 RMT= 2.35 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.25941000 Y=0.50648000 Z=0.00000000 MULT= 4 ISPLIT= 8 -5: X=0.74059000 Y=0.49352000 Z=0.00000000 -5: X=0.24059000 Y=0.00648000 Z=0.50000000 -5: X=0.75941000 Y=0.99352000 Z=0.50000000 Br NPT= 781 R0=.000050000 RMT= 2.35 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.23618000 Y=0.25036000 Z=0.00000000 MULT= 4 ISPLIT= 8 -6: X=0.76382000 Y=0.74964000 Z=0.00000000 -6: X=0.26382000 Y=0.75036000 Z=0.50000000 -6: X=0.73618000 Y=0.24964000 Z=0.50000000 Br NPT= 781 R0=.000050000 RMT= 2.35 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.73425000 Y=0.22979000 Z=0.00000000 MULT= 4 ISPLIT= 8 -7: X=0.26575000 Y=0.77021000 Z=0.00000000 -7: X=0.76575000 Y=0.72979000 Z=0.50000000 -7: X=0.23425000 Y=0.27021000 Z=0.50000000 Br NPT= 781 R0=.000050000 RMT= 2.35 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.00066000 Y=0.13328000 Z=0.24885000 MULT= 8 ISPLIT= 8 -8: X=0.99934000 Y=0.86672000 Z=0.75115000 -8: X=0.00066000 Y=0.13328000 Z=0.75115000 -8: X=0.99934000 Y=0.86672000 Z=0.24885000 -8: X=0.49934000 Y=0.63328000 Z=0.74885000 -8: X=0.50066000 Y=0.36672000 Z=0.25115000 -8: X=0.49934000 Y=0.63328000 Z=0.25115000 -8: X=0.50066000 Y=0.36672000 Z=0.74885000 Br NPT= 781 R0=.000050000 RMT= 2.35 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.49481000 Y=0.12383000 Z=0.24865000 MULT= 8 ISPLIT= 8 -9: X=0.50519000 Y=0.87617000 Z=0.75135000 -9: X=0.49481000 Y=0.12383000 Z=0.75135000 -9: X=0.50519000 Y=0.87617000 Z=0.24865000 -9: X=0.00519000 Y=0.62383000 Z=0.74865000 -9: X=0.99481000 Y=0.37617000 Z=0.25135000 -9: X=0.00519000 Y=0.62383000 Z=0.25135000 -9: X=0.99481000 Y=0.37617000 Z=0.74865000 Br NPT= 781 R0=.000050000 RMT= 2.35 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000