P LATTICE,NONEQUIV.ATOMS 8 62 Pnma MODE OF CALC=RELA unit=bohr 23.045210 14.645378 15.011984 90.000000 90.000000 90.000000 ATOM -1: X=0.25170000 Y=0.00060000 Z=0.13200000 MULT= 8 ISPLIT= 8 -1: X=0.74830000 Y=0.99940000 Z=0.86800000 -1: X=0.75170000 Y=0.00060000 Z=0.36800000 -1: X=0.24830000 Y=0.99940000 Z=0.63200000 -1: X=0.24830000 Y=0.50060000 Z=0.63200000 -1: X=0.75170000 Y=0.49940000 Z=0.36800000 -1: X=0.74830000 Y=0.50060000 Z=0.86800000 -1: X=0.25170000 Y=0.49940000 Z=0.13200000 Ti NPT= 781 R0=.000050000 RMT= 1.81 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=0.02690000 Y=0.25000000 Z=0.37090000 MULT= 4 ISPLIT= 8 -2: X=0.97310000 Y=0.75000000 Z=0.62910000 -2: X=0.52690000 Y=0.25000000 Z=0.12910000 -2: X=0.47310000 Y=0.75000000 Z=0.87090000 K NPT= 781 R0=.000050000 RMT= 2.40 Z: 19.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.51560000 Y=0.25000000 Z=0.62800000 MULT= 4 ISPLIT= 8 -3: X=0.48440000 Y=0.75000000 Z=0.37200000 -3: X=0.01560000 Y=0.25000000 Z=0.87200000 -3: X=0.98440000 Y=0.75000000 Z=0.12800000 K NPT= 781 R0=.000050000 RMT= 2.40 Z: 19.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.10070000 Y=0.05080000 Z=0.12010000 MULT= 8 ISPLIT= 8 -4: X=0.89930000 Y=0.94920000 Z=0.87990000 -4: X=0.60070000 Y=0.05080000 Z=0.37990000 -4: X=0.39930000 Y=0.94920000 Z=0.62010000 -4: X=0.39930000 Y=0.55080000 Z=0.62010000 -4: X=0.60070000 Y=0.44920000 Z=0.37990000 -4: X=0.89930000 Y=0.55080000 Z=0.87990000 -4: X=0.10070000 Y=0.44920000 Z=0.12010000 F NPT= 781 R0=.000100000 RMT= 1.73 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.09660000 Y=0.04900000 Z=0.63740000 MULT= 8 ISPLIT= 8 -5: X=0.90340000 Y=0.95100000 Z=0.36260000 -5: X=0.59660000 Y=0.04900000 Z=0.86260000 -5: X=0.40340000 Y=0.95100000 Z=0.13740000 -5: X=0.40340000 Y=0.54900000 Z=0.13740000 -5: X=0.59660000 Y=0.45100000 Z=0.86260000 -5: X=0.90340000 Y=0.54900000 Z=0.36260000 -5: X=0.09660000 Y=0.45100000 Z=0.63740000 F NPT= 781 R0=.000100000 RMT= 1.73 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.24610000 Y=0.03750000 Z=0.37470000 MULT= 8 ISPLIT= 8 -6: X=0.75390000 Y=0.96250000 Z=0.62530000 -6: X=0.74610000 Y=0.03750000 Z=0.12530000 -6: X=0.25390000 Y=0.96250000 Z=0.87470000 -6: X=0.25390000 Y=0.53750000 Z=0.87470000 -6: X=0.74610000 Y=0.46250000 Z=0.12530000 -6: X=0.75390000 Y=0.53750000 Z=0.62530000 -6: X=0.24610000 Y=0.46250000 Z=0.37470000 F NPT= 781 R0=.000100000 RMT= 1.73 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.29040000 Y=0.25000000 Z=0.09390000 MULT= 4 ISPLIT= 8 -7: X=0.70960000 Y=0.75000000 Z=0.90610000 -7: X=0.79040000 Y=0.25000000 Z=0.40610000 -7: X=0.20960000 Y=0.75000000 Z=0.59390000 F NPT= 781 R0=.000100000 RMT= 1.73 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -8: X=0.28570000 Y=0.25000000 Z=0.65990000 MULT= 4 ISPLIT= 8 -8: X=0.71430000 Y=0.75000000 Z=0.34010000 -8: X=0.78570000 Y=0.25000000 Z=0.84010000 -8: X=0.21430000 Y=0.75000000 Z=0.15990000 F NPT= 781 R0=.000100000 RMT= 1.73 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000