P LATTICE,NONEQUIV.ATOMS 5 62 Pnma MODE OF CALC=RELA unit=bohr 16.868262 6.552247 25.057013 90.000000 90.000000 90.000000 ATOM -1: X=0.15452000 Y=0.25000000 Z=0.45139000 MULT= 4 ISPLIT= 8 -1: X=0.84548000 Y=0.75000000 Z=0.54861000 -1: X=0.65452000 Y=0.25000000 Z=0.04861000 -1: X=0.34548000 Y=0.75000000 Z=0.95139000 Ti NPT= 781 R0=.000050000 RMT= 2.45 Z: 22.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.06572000 Y=0.25000000 Z=0.83708000 MULT= 4 ISPLIT= 8 -2: X=0.93428000 Y=0.75000000 Z=0.16292000 -2: X=0.56572000 Y=0.25000000 Z=0.66292000 -2: X=0.43428000 Y=0.75000000 Z=0.33708000 Ge NPT= 781 R0=.000050000 RMT= 2.42 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.01690000 Y=0.25000000 Z=0.60897000 MULT= 4 ISPLIT= 8 -3: X=0.98310000 Y=0.75000000 Z=0.39103000 -3: X=0.51690000 Y=0.25000000 Z=0.89103000 -3: X=0.48310000 Y=0.75000000 Z=0.10897000 S NPT= 781 R0=.000100000 RMT= 2.08 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.26599000 Y=0.25000000 Z=0.28464000 MULT= 4 ISPLIT= 8 -4: X=0.73401000 Y=0.75000000 Z=0.71536000 -4: X=0.76599000 Y=0.25000000 Z=0.21536000 -4: X=0.23401000 Y=0.75000000 Z=0.78464000 S NPT= 781 R0=.000100000 RMT= 2.08 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.17500000 Y=0.25000000 Z=0.00866000 MULT= 4 ISPLIT= 8 -5: X=0.82500000 Y=0.75000000 Z=0.99134000 -5: X=0.67500000 Y=0.25000000 Z=0.49134000 -5: X=0.32500000 Y=0.75000000 Z=0.50866000 S NPT= 781 R0=.000100000 RMT= 2.08 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000