H LATTICE,NONEQUIV.ATOMS 15 159 P31c MODE OF CALC=RELA unit=bohr 24.944385 24.944385 26.314436 90.000000 90.000000120.000000 ATOM -1: X=0.01180000 Y=0.34450000 Z=0.39700000 MULT= 6 ISPLIT= 8 -1: X=0.65550000 Y=0.66730000 Z=0.39700000 -1: X=0.34450000 Y=0.01180000 Z=0.89700000 -1: X=0.33270000 Y=0.98820000 Z=0.39700000 -1: X=0.98820000 Y=0.33270000 Z=0.89700000 -1: X=0.66730000 Y=0.65550000 Z=0.89700000 Ti NPT= 781 R0=.000050000 RMT= 2.36 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=0.35070000 Y=0.01310000 Z=0.15630000 MULT= 6 ISPLIT= 8 -2: X=0.98690000 Y=0.33760000 Z=0.15630000 -2: X=0.01310000 Y=0.35070000 Z=0.65630000 -2: X=0.66240000 Y=0.64930000 Z=0.15630000 -2: X=0.64930000 Y=0.66240000 Z=0.65630000 -2: X=0.33760000 Y=0.98690000 Z=0.65630000 Ti NPT= 781 R0=.000050000 RMT= 2.36 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=0.48590000 Y=0.14200000 Z=0.02440000 MULT= 6 ISPLIT= 8 -3: X=0.85800000 Y=0.34390000 Z=0.02440000 -3: X=0.14200000 Y=0.48590000 Z=0.52440000 -3: X=0.65610000 Y=0.51410000 Z=0.02440000 -3: X=0.51410000 Y=0.65610000 Z=0.52440000 -3: X=0.34390000 Y=0.85800000 Z=0.52440000 Se NPT= 781 R0=.000050000 RMT= 2.21 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.12500000 Y=0.33110000 Z=0.02560000 MULT= 6 ISPLIT= 8 -4: X=0.66890000 Y=0.79390000 Z=0.02560000 -4: X=0.33110000 Y=0.12500000 Z=0.52560000 -4: X=0.20610000 Y=0.87500000 Z=0.02560000 -4: X=0.87500000 Y=0.20610000 Z=0.52560000 -4: X=0.79390000 Y=0.66890000 Z=0.52560000 Se NPT= 781 R0=.000050000 RMT= 2.21 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.50930000 Y=0.18900000 Z=0.44200000 MULT= 6 ISPLIT= 8 -5: X=0.81100000 Y=0.32030000 Z=0.44200000 -5: X=0.18900000 Y=0.50930000 Z=0.94200000 -5: X=0.67970000 Y=0.49070000 Z=0.44200000 -5: X=0.49070000 Y=0.67970000 Z=0.94200000 -5: X=0.32030000 Y=0.81100000 Z=0.94200000 Se NPT= 781 R0=.000050000 RMT= 2.21 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.50220000 Y=0.01490000 Z=0.28120000 MULT= 6 ISPLIT= 8 -6: X=0.98510000 Y=0.48730000 Z=0.28120000 -6: X=0.01490000 Y=0.50220000 Z=0.78120000 -6: X=0.51270000 Y=0.49780000 Z=0.28120000 -6: X=0.49780000 Y=0.51270000 Z=0.78120000 -6: X=0.48730000 Y=0.98510000 Z=0.78120000 Se NPT= 781 R0=.000050000 RMT= 2.21 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.13250000 Y=0.55620000 Z=0.16290000 MULT= 6 ISPLIT= 8 -7: X=0.44380000 Y=0.57630000 Z=0.16290000 -7: X=0.55620000 Y=0.13250000 Z=0.66290000 -7: X=0.42370000 Y=0.86750000 Z=0.16290000 -7: X=0.86750000 Y=0.42370000 Z=0.66290000 -7: X=0.57630000 Y=0.44380000 Z=0.66290000 Se NPT= 781 R0=.000050000 RMT= 2.21 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.16510000 Y=0.36720000 Z=0.27600000 MULT= 6 ISPLIT= 8 -8: X=0.63280000 Y=0.79790000 Z=0.27600000 -8: X=0.36720000 Y=0.16510000 Z=0.77600000 -8: X=0.20210000 Y=0.83490000 Z=0.27600000 -8: X=0.83490000 Y=0.20210000 Z=0.77600000 -8: X=0.79790000 Y=0.63280000 Z=0.77600000 Se NPT= 781 R0=.000050000 RMT= 2.21 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.10370000 Y=0.21690000 Z=0.39020000 MULT= 6 ISPLIT= 8 -9: X=0.78310000 Y=0.88680000 Z=0.39020000 -9: X=0.21690000 Y=0.10370000 Z=0.89020000 -9: X=0.11320000 Y=0.89630000 Z=0.39020000 -9: X=0.89630000 Y=0.11320000 Z=0.89020000 -9: X=0.88680000 Y=0.78310000 Z=0.89020000 Se NPT= 781 R0=.000050000 RMT= 2.21 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.20150000 Y=0.08040000 Z=0.14950000 MULT= 6 ISPLIT= 8 -10: X=0.91960000 Y=0.12110000 Z=0.14950000 -10: X=0.08040000 Y=0.20150000 Z=0.64950000 -10: X=0.87890000 Y=0.79850000 Z=0.14950000 -10: X=0.79850000 Y=0.87890000 Z=0.64950000 -10: X=0.12110000 Y=0.91960000 Z=0.64950000 Se NPT= 781 R0=.000050000 RMT= 2.21 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.34590000 Y=0.15830000 Z=0.26970000 MULT= 6 ISPLIT= 8 -11: X=0.84170000 Y=0.18760000 Z=0.26970000 -11: X=0.15830000 Y=0.34590000 Z=0.76970000 -11: X=0.81240000 Y=0.65410000 Z=0.26970000 -11: X=0.65410000 Y=0.81240000 Z=0.76970000 -11: X=0.18760000 Y=0.84170000 Z=0.76970000 Se NPT= 781 R0=.000050000 RMT= 2.21 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.37520000 Y=0.33320000 Z=0.02820000 MULT= 6 ISPLIT= 8 -12: X=0.66680000 Y=0.04200000 Z=0.02820000 -12: X=0.33320000 Y=0.37520000 Z=0.52820000 -12: X=0.95800000 Y=0.62480000 Z=0.02820000 -12: X=0.62480000 Y=0.95800000 Z=0.52820000 -12: X=0.04200000 Y=0.66680000 Z=0.52820000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.33333333 Y=0.66666667 Z=0.70570000 MULT= 2 ISPLIT= 4 -13: X=0.66666667 Y=0.33333333 Z=0.20570000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.33333333 Y=0.66666667 Z=0.34620000 MULT= 2 ISPLIT= 4 -14: X=0.66666667 Y=0.33333333 Z=0.84620000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.00000000 Y=0.00000000 Z=0.27890000 MULT= 2 ISPLIT= 4 -15: X=0.00000000 Y=0.00000000 Z=0.77890000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000