R LATTICE,NONEQUIV.ATOMS 15 146 R3 MODE OF CALC=RELA unit=bohr 25.549666 25.549666 37.386908 90.000000 90.000000120.000000 ATOM -1: X=0.55876000 Y=0.21329000 Z=0.82582000 MULT= 3 ISPLIT= 8 -1: X=0.21329000 Y=0.82582000 Z=0.55876000 -1: X=0.82582000 Y=0.55876000 Z=0.21329000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.76528000 Y=0.76528000 Z=0.76528000 MULT= 1 ISPLIT= 4 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.33928000 Y=0.33928000 Z=0.33928000 MULT= 1 ISPLIT= 4 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.46839000 Y=0.83209000 Z=0.13293000 MULT= 3 ISPLIT= 8 -5: X=0.83209000 Y=0.13293000 Z=0.46839000 -5: X=0.13293000 Y=0.46839000 Z=0.83209000 Ti NPT= 781 R0=.000050000 RMT= 2.39 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=0.66766000 Y=0.00717000 Z=0.27011000 MULT= 3 ISPLIT= 8 -6: X=0.00717000 Y=0.27011000 Z=0.66766000 -6: X=0.27011000 Y=0.66766000 Z=0.00717000 Ti NPT= 781 R0=.000050000 RMT= 2.39 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=0.68938000 Y=0.88478000 Z=0.08353000 MULT= 3 ISPLIT= 8 -7: X=0.88478000 Y=0.08353000 Z=0.68938000 -7: X=0.08353000 Y=0.68938000 Z=0.88478000 S NPT= 781 R0=.000100000 RMT= 1.93 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.35418000 Y=0.05476000 Z=0.11123000 MULT= 3 ISPLIT= 8 -8: X=0.05476000 Y=0.11123000 Z=0.35418000 -8: X=0.11123000 Y=0.35418000 Z=0.05476000 S NPT= 781 R0=.000100000 RMT= 1.93 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.39722000 Y=0.84927000 Z=0.90150000 MULT= 3 ISPLIT= 8 -9: X=0.84927000 Y=0.90150000 Z=0.39722000 -9: X=0.90150000 Y=0.39722000 Z=0.84927000 S NPT= 781 R0=.000100000 RMT= 1.93 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.22545000 Y=0.16229000 Z=0.61457000 MULT= 3 ISPLIT= 8 -10: X=0.16229000 Y=0.61457000 Z=0.22545000 -10: X=0.61457000 Y=0.22545000 Z=0.16229000 S NPT= 781 R0=.000100000 RMT= 1.93 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.29362000 Y=0.42198000 Z=0.98913000 MULT= 3 ISPLIT= 8 -11: X=0.42198000 Y=0.98913000 Z=0.29362000 -11: X=0.98913000 Y=0.29362000 Z=0.42198000 S NPT= 781 R0=.000100000 RMT= 1.93 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.18208000 Y=0.20966000 Z=0.80614000 MULT= 3 ISPLIT= 8 -12: X=0.20966000 Y=0.80614000 Z=0.18208000 -12: X=0.80614000 Y=0.18208000 Z=0.20966000 S NPT= 781 R0=.000100000 RMT= 1.93 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.10720000 Y=0.49580000 Z=0.60055000 MULT= 3 ISPLIT= 8 -13: X=0.49580000 Y=0.60055000 Z=0.10720000 -13: X=0.60055000 Y=0.10720000 Z=0.49580000 S NPT= 781 R0=.000100000 RMT= 1.93 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.44311000 Y=0.66991000 Z=0.82148000 MULT= 3 ISPLIT= 8 -14: X=0.66991000 Y=0.82148000 Z=0.44311000 -14: X=0.82148000 Y=0.44311000 Z=0.66991000 S NPT= 781 R0=.000100000 RMT= 1.93 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.48621000 Y=0.64772000 Z=0.29974000 MULT= 3 ISPLIT= 8 -15: X=0.64772000 Y=0.29974000 Z=0.48621000 -15: X=0.29974000 Y=0.48621000 Z=0.64772000 S NPT= 781 R0=.000100000 RMT= 1.93 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000