B LATTICE,NONEQUIV.ATOMS 2 141 I41/amd MODE OF CALC=RELA unit=bohr 7.823466 7.823466 16.639039 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.14000000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.75000000 Z=0.86000000 -1: X=0.00000000 Y=0.75000000 Z=0.39000000 -1: X=0.50000000 Y=0.75000000 Z=0.11000000 Ti NPT= 781 R0=.000050000 RMT= 2.09 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=0.00000000 Y=0.25000000 Z=0.37500000 MULT= 2 ISPLIT=-2 -2: X=0.00000000 Y=0.75000000 Z=0.62500000 N NPT= 781 R0=.000100000 RMT= 1.80 Z: 7.00000 LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000