P LATTICE,NONEQUIV.ATOMS 32 2 P-1 MODE OF CALC=RELA unit=bohr 13.464677 14.483617 24.863127 90.210000 92.790000103.940000 ATOM -1: X=0.03721000 Y=0.18786000 Z=0.23932000 MULT= 2 ISPLIT= 8 -1: X=0.96279000 Y=0.81214000 Z=0.76068000 Sr NPT= 781 R0=.000010000 RMT= 2.41 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.49290000 Y=0.06990000 Z=0.79492000 MULT= 2 ISPLIT= 8 -2: X=0.50710000 Y=0.93010000 Z=0.20508000 Ti NPT= 781 R0=.000050000 RMT= 1.85 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=0.16700000 Y=0.56880000 Z=0.07131000 MULT= 2 ISPLIT= 8 -3: X=0.83300000 Y=0.43120000 Z=0.92869000 Ti NPT= 781 R0=.000050000 RMT= 1.85 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=0.46640000 Y=0.56970000 Z=0.29135000 MULT= 2 ISPLIT= 8 -4: X=0.53360000 Y=0.43030000 Z=0.70865000 Ti NPT= 781 R0=.000050000 RMT= 1.85 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=0.17760000 Y=0.42180000 Z=0.48722000 MULT= 2 ISPLIT= 8 -5: X=0.82240000 Y=0.57820000 Z=0.51278000 Ti NPT= 781 R0=.000050000 RMT= 1.85 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=0.81590000 Y=0.07600000 Z=0.00177000 MULT= 2 ISPLIT= 8 -6: X=0.18410000 Y=0.92400000 Z=0.99823000 Ti NPT= 781 R0=.000050000 RMT= 1.85 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=0.19660000 Y=0.79780000 Z=0.41610000 MULT= 2 ISPLIT= 8 -7: X=0.80340000 Y=0.20220000 Z=0.58390000 Ti NPT= 781 R0=.000050000 RMT= 1.85 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=0.14480000 Y=0.36450000 Z=0.71353000 MULT= 2 ISPLIT= 8 -8: X=0.85520000 Y=0.63550000 Z=0.28647000 Ti NPT= 781 R0=.000050000 RMT= 1.85 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=0.18150000 Y=0.06790000 Z=0.56383000 MULT= 2 ISPLIT= 8 -9: X=0.81850000 Y=0.93210000 Z=0.43617000 Ti NPT= 781 R0=.000050000 RMT= 1.85 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 -10: X=0.18440000 Y=0.28990000 Z=0.91543000 MULT= 2 ISPLIT= 8 -10: X=0.81560000 Y=0.71010000 Z=0.08457000 Ti NPT= 781 R0=.000050000 RMT= 1.85 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 -11: X=0.50640000 Y=0.29430000 Z=0.12667000 MULT= 2 ISPLIT= 8 -11: X=0.49360000 Y=0.70570000 Z=0.87333000 Ti NPT= 781 R0=.000050000 RMT= 1.85 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 -12: X=0.51700000 Y=0.20940000 Z=0.36817000 MULT= 2 ISPLIT= 8 -12: X=0.48300000 Y=0.79060000 Z=0.63183000 Ti NPT= 781 R0=.000050000 RMT= 1.85 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 -13: X=0.37660000 Y=0.11890000 Z=0.23330000 MULT= 2 ISPLIT= 8 -13: X=0.62340000 Y=0.88110000 Z=0.76670000 O NPT= 781 R0=.000100000 RMT= 1.67 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=0.34350000 Y=0.26200000 Z=0.79840000 MULT= 2 ISPLIT= 8 -14: X=0.65650000 Y=0.73800000 Z=0.20160000 O NPT= 781 R0=.000100000 RMT= 1.67 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=0.33200000 Y=0.17390000 Z=0.02330000 MULT= 2 ISPLIT= 8 -15: X=0.66800000 Y=0.82610000 Z=0.97670000 O NPT= 781 R0=.000100000 RMT= 1.67 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 -16: X=0.33390000 Y=0.81990000 Z=0.09600000 MULT= 2 ISPLIT= 8 -16: X=0.66610000 Y=0.18010000 Z=0.90400000 O NPT= 781 R0=.000100000 RMT= 1.67 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 -17: X=0.67310000 Y=0.46590000 Z=0.04720000 MULT= 2 ISPLIT= 8 -17: X=0.32690000 Y=0.53410000 Z=0.95280000 O NPT= 781 R0=.000100000 RMT= 1.67 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 -18: X=0.32650000 Y=0.37670000 Z=0.37350000 MULT= 2 ISPLIT= 8 -18: X=0.67350000 Y=0.62330000 Z=0.62650000 O NPT= 781 R0=.000100000 RMT= 1.67 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 -19: X=0.00410000 Y=0.12170000 Z=0.66870000 MULT= 2 ISPLIT= 8 -19: X=0.99590000 Y=0.87830000 Z=0.33130000 O NPT= 781 R0=.000100000 RMT= 1.67 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 -20: X=0.67560000 Y=0.11530000 Z=0.12390000 MULT= 2 ISPLIT= 8 -20: X=0.32440000 Y=0.88470000 Z=0.87610000 O NPT= 781 R0=.000100000 RMT= 1.67 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 -21: X=0.00310000 Y=0.82380000 Z=0.53090000 MULT= 2 ISPLIT= 8 -21: X=0.99690000 Y=0.17620000 Z=0.46910000 O NPT= 781 R0=.000100000 RMT= 1.67 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 -22: X=0.67470000 Y=0.32640000 Z=0.47950000 MULT= 2 ISPLIT= 8 -22: X=0.32530000 Y=0.67360000 Z=0.52050000 O NPT= 781 R0=.000100000 RMT= 1.67 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 -23: X=0.32270000 Y=0.33120000 Z=0.59660000 MULT= 2 ISPLIT= 8 -23: X=0.67730000 Y=0.66880000 Z=0.40340000 O NPT= 781 R0=.000100000 RMT= 1.67 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 -24: X=0.34880000 Y=0.76560000 Z=0.30460000 MULT= 2 ISPLIT= 8 -24: X=0.65120000 Y=0.23440000 Z=0.69540000 O NPT= 781 R0=.000100000 RMT= 1.67 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 -25: X=0.33550000 Y=0.04750000 Z=0.44560000 MULT= 2 ISPLIT= 8 -25: X=0.66450000 Y=0.95250000 Z=0.55440000 O NPT= 781 R0=.000100000 RMT= 1.67 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 -26: X=0.33450000 Y=0.44680000 Z=0.16710000 MULT= 2 ISPLIT= 8 -26: X=0.66550000 Y=0.55320000 Z=0.83290000 O NPT= 781 R0=.000100000 RMT= 1.67 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 -27: X=0.01570000 Y=0.04790000 Z=0.90450000 MULT= 2 ISPLIT= 8 -27: X=0.98430000 Y=0.95210000 Z=0.09550000 O NPT= 781 R0=.000100000 RMT= 1.67 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 -28: X=0.64850000 Y=0.40180000 Z=0.26770000 MULT= 2 ISPLIT= 8 -28: X=0.35150000 Y=0.59820000 Z=0.73230000 O NPT= 781 R0=.000100000 RMT= 1.67 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 -29: X=0.67560000 Y=0.04490000 Z=0.33260000 MULT= 2 ISPLIT= 8 -29: X=0.32440000 Y=0.95510000 Z=0.66740000 O NPT= 781 R0=.000100000 RMT= 1.67 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 -30: X=0.00530000 Y=0.40640000 Z=0.82680000 MULT= 2 ISPLIT= 8 -30: X=0.99470000 Y=0.59360000 Z=0.17320000 O NPT= 781 R0=.000100000 RMT= 1.67 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 -31: X=0.00140000 Y=0.31780000 Z=0.03020000 MULT= 2 ISPLIT= 8 -31: X=0.99860000 Y=0.68220000 Z=0.96980000 O NPT= 781 R0=.000100000 RMT= 1.67 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 -32: X=0.00830000 Y=0.54810000 Z=0.39890000 MULT= 2 ISPLIT= 8 -32: X=0.99170000 Y=0.45190000 Z=0.60110000 O NPT= 781 R0=.000100000 RMT= 1.67 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000