P LATTICE,NONEQUIV.ATOMS 15 2 P-1 MODE OF CALC=RELA unit=bohr 10.516326 13.454850 16.044909 69.708000 75.103000 71.395000 ATOM -1: X=0.00000000 Y=0.50000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Ti NPT= 781 R0=.000050000 RMT= 1.82 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=0.00000000 MULT= 1 ISPLIT= 8 Ti NPT= 781 R0=.000050000 RMT= 1.82 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=0.34801000 Y=0.15474000 Z=0.20716000 MULT= 2 ISPLIT= 8 -3: X=0.65199000 Y=0.84526000 Z=0.79284000 Ti NPT= 781 R0=.000050000 RMT= 1.82 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=0.34476000 Y=0.65651000 Z=0.20500000 MULT= 2 ISPLIT= 8 -4: X=0.65524000 Y=0.34349000 Z=0.79500000 Ti NPT= 781 R0=.000050000 RMT= 1.82 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=0.28342000 Y=0.17409000 Z=0.57884000 MULT= 2 ISPLIT= 8 -5: X=0.71658000 Y=0.82591000 Z=0.42116000 Ti NPT= 781 R0=.000050000 RMT= 1.82 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=0.72467000 Y=0.32553000 Z=0.42233000 MULT= 2 ISPLIT= 8 -6: X=0.27533000 Y=0.67447000 Z=0.57767000 Ti NPT= 781 R0=.000050000 RMT= 1.82 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=0.62410000 Y=0.14830000 Z=0.02100000 MULT= 2 ISPLIT= 8 -7: X=0.37590000 Y=0.85170000 Z=0.97900000 O NPT= 781 R0=.000100000 RMT= 1.65 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.08170000 Y=0.19840000 Z=0.07960000 MULT= 2 ISPLIT= 8 -8: X=0.91830000 Y=0.80160000 Z=0.92040000 O NPT= 781 R0=.000100000 RMT= 1.65 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.25950000 Y=0.46310000 Z=0.13450000 MULT= 2 ISPLIT= 8 -9: X=0.74050000 Y=0.53690000 Z=0.86550000 O NPT= 781 R0=.000100000 RMT= 1.65 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.71940000 Y=0.51180000 Z=0.20230000 MULT= 2 ISPLIT= 8 -10: X=0.28060000 Y=0.48820000 Z=0.79770000 O NPT= 781 R0=.000100000 RMT= 1.65 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.02160000 Y=0.19180000 Z=0.76230000 MULT= 2 ISPLIT= 8 -11: X=0.97840000 Y=0.80820000 Z=0.23770000 O NPT= 781 R0=.000100000 RMT= 1.65 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.59570000 Y=0.15400000 Z=0.67620000 MULT= 2 ISPLIT= 8 -12: X=0.40430000 Y=0.84600000 Z=0.32380000 O NPT= 781 R0=.000100000 RMT= 1.65 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.58520000 Y=0.13400000 Z=0.36860000 MULT= 2 ISPLIT= 8 -13: X=0.41480000 Y=0.86600000 Z=0.63140000 O NPT= 781 R0=.000100000 RMT= 1.65 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.07190000 Y=0.19530000 Z=0.41860000 MULT= 2 ISPLIT= 8 -14: X=0.92810000 Y=0.80470000 Z=0.58140000 O NPT= 781 R0=.000100000 RMT= 1.65 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.31030000 Y=0.47170000 Z=0.45750000 MULT= 2 ISPLIT= 8 -15: X=0.68970000 Y=0.52830000 Z=0.54250000 O NPT= 781 R0=.000100000 RMT= 1.65 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000