P LATTICE,NONEQUIV.ATOMS 27 1 P1 MODE OF CALC=RELA unit=bohr 9.599809 16.931946 16.931946120.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Ti NPT= 781 R0=.000050000 RMT= 1.63 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=0.50800000 Y=0.33330000 Z=0.66630000 MULT= 1 ISPLIT= 8 Ti NPT= 781 R0=.000050000 RMT= 1.63 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=0.49200000 Y=0.66700000 Z=0.33370000 MULT= 1 ISPLIT= 8 Ti NPT= 781 R0=.000050000 RMT= 1.63 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=0.00050000 Y=0.37770000 Z=0.37460000 MULT= 1 ISPLIT= 8 Na NPT= 781 R0=.000100000 RMT= 2.02 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.99950000 Y=0.00310000 Z=0.62540000 MULT= 1 ISPLIT= 8 Na NPT= 781 R0=.000100000 RMT= 2.02 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.00000000 Y=0.62610000 Z=0.00000000 MULT= 1 ISPLIT= 8 Na NPT= 781 R0=.000100000 RMT= 2.02 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.49910000 Y=0.71760000 Z=0.71590000 MULT= 1 ISPLIT= 8 Na NPT= 781 R0=.000100000 RMT= 2.02 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.50090000 Y=0.00170000 Z=0.28410000 MULT= 1 ISPLIT= 8 Na NPT= 781 R0=.000100000 RMT= 2.02 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.50000000 Y=0.28510000 Z=0.00000000 MULT= 1 ISPLIT= 8 Na NPT= 781 R0=.000100000 RMT= 2.02 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.81330000 Y=0.08690000 Z=0.90390000 MULT= 1 ISPLIT= 8 F NPT= 781 R0=.000100000 RMT= 1.55 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 -11: X=0.18670000 Y=0.18300000 Z=0.09610000 MULT= 1 ISPLIT= 8 F NPT= 781 R0=.000100000 RMT= 1.55 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 -12: X=0.81020000 Y=0.09840000 Z=0.18080000 MULT= 1 ISPLIT= 8 F NPT= 781 R0=.000100000 RMT= 1.55 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 -13: X=0.18980000 Y=0.91760000 Z=0.81920000 MULT= 1 ISPLIT= 8 F NPT= 781 R0=.000100000 RMT= 1.55 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 -14: X=0.81300000 Y=0.82000000 Z=0.91580000 MULT= 1 ISPLIT= 8 F NPT= 781 R0=.000100000 RMT= 1.55 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 -15: X=0.18700000 Y=0.90420000 Z=0.08420000 MULT= 1 ISPLIT= 8 F NPT= 781 R0=.000100000 RMT= 1.55 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 -16: X=0.70730000 Y=0.40010000 Z=0.84660000 MULT= 1 ISPLIT= 8 F NPT= 781 R0=.000100000 RMT= 1.55 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 -17: X=0.29270000 Y=0.55350000 Z=0.15340000 MULT= 1 ISPLIT= 8 F NPT= 781 R0=.000100000 RMT= 1.55 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 -18: X=0.70490000 Y=0.15430000 Z=0.55170000 MULT= 1 ISPLIT= 8 F NPT= 781 R0=.000100000 RMT= 1.55 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 -19: X=0.29510000 Y=0.60260000 Z=0.44830000 MULT= 1 ISPLIT= 8 F NPT= 781 R0=.000100000 RMT= 1.55 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 -20: X=0.70890000 Y=0.44880000 Z=0.59960000 MULT= 1 ISPLIT= 8 F NPT= 781 R0=.000100000 RMT= 1.55 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 -21: X=0.29110000 Y=0.84920000 Z=0.40040000 MULT= 1 ISPLIT= 8 F NPT= 781 R0=.000100000 RMT= 1.55 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 -22: X=0.30530000 Y=0.22830000 Z=0.74330000 MULT= 1 ISPLIT= 8 F NPT= 781 R0=.000100000 RMT= 1.55 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 -23: X=0.69470000 Y=0.48500000 Z=0.25670000 MULT= 1 ISPLIT= 8 F NPT= 781 R0=.000100000 RMT= 1.55 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 -24: X=0.30370000 Y=0.51610000 Z=0.77320000 MULT= 1 ISPLIT= 8 F NPT= 781 R0=.000100000 RMT= 1.55 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 -25: X=0.69630000 Y=0.74290000 Z=0.22680000 MULT= 1 ISPLIT= 8 F NPT= 781 R0=.000100000 RMT= 1.55 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 -26: X=0.30680000 Y=0.25970000 Z=0.48240000 MULT= 1 ISPLIT= 8 F NPT= 781 R0=.000100000 RMT= 1.55 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 -27: X=0.69320000 Y=0.77730000 Z=0.51760000 MULT= 1 ISPLIT= 8 F NPT= 781 R0=.000100000 RMT= 1.55 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000