CXZ LATTICE,NONEQUIV.ATOMS 12 12 B2/m MODE OF CALC=RELA unit=bohr 27.616458 25.737314 6.436407 90.000000 90.000000 75.350000 ATOM -1: X=0.00000000 Y=0.50000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Ti NPT= 781 R0=.000050000 RMT= 2.47 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=0.00000000 Z=0.50000000 MULT= 1 ISPLIT= 8 Ti NPT= 781 R0=.000050000 RMT= 2.47 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=0.56900000 Y=0.32700000 Z=0.00000000 MULT= 2 ISPLIT= 8 -3: X=0.43100000 Y=0.67300000 Z=0.00000000 Ti NPT= 781 R0=.000050000 RMT= 2.47 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=0.19500000 Y=0.18800000 Z=0.00000000 MULT= 2 ISPLIT= 8 -4: X=0.80500000 Y=0.81200000 Z=0.00000000 Ti NPT= 781 R0=.000050000 RMT= 2.47 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 -5: X=0.79000000 Y=0.30000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -5: X=0.21000000 Y=0.70000000 Z=0.00000000 Ti NPT= 781 R0=.000050000 RMT= 2.47 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 -6: X=0.66200000 Y=0.52800000 Z=0.00000000 MULT= 2 ISPLIT= 8 -6: X=0.33800000 Y=0.47200000 Z=0.00000000 Ti NPT= 781 R0=.000050000 RMT= 2.47 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 -7: X=0.99700000 Y=0.16500000 Z=0.00000000 MULT= 2 ISPLIT= 8 -7: X=0.00300000 Y=0.83500000 Z=0.00000000 Ti NPT= 781 R0=.000050000 RMT= 2.47 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 -8: X=0.82500000 Y=0.04000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -8: X=0.17500000 Y=0.96000000 Z=0.00000000 Ti NPT= 781 R0=.000050000 RMT= 2.47 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 -9: X=0.82600000 Y=0.61200000 Z=0.00000000 MULT= 2 ISPLIT= 8 -9: X=0.17400000 Y=0.38800000 Z=0.00000000 P NPT= 781 R0=.000100000 RMT= 2.02 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.62600000 Y=0.10200000 Z=0.00000000 MULT= 2 ISPLIT= 8 -10: X=0.37400000 Y=0.89800000 Z=0.00000000 P NPT= 781 R0=.000100000 RMT= 2.02 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.37000000 Y=0.16400000 Z=0.00000000 MULT= 2 ISPLIT= 8 -11: X=0.63000000 Y=0.83600000 Z=0.00000000 P NPT= 781 R0=.000100000 RMT= 2.02 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.93600000 Y=0.34900000 Z=0.00000000 MULT= 2 ISPLIT= 8 -12: X=0.06400000 Y=0.65100000 Z=0.00000000 P NPT= 781 R0=.000100000 RMT= 2.02 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000