R LATTICE,NONEQUIV.ATOMS 12 146 R3 MODE OF CALC=RELA unit=bohr 18.920695 18.920695 28.045991 90.000000 90.000000120.000000 ATOM -1: X=0.25936000 Y=0.25936000 Z=0.25936000 MULT= 1 ISPLIT= 4 Ti NPT= 781 R0=.000050000 RMT= 1.92 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=0.77722000 Y=0.77722000 Z=0.77722000 MULT= 1 ISPLIT= 4 Ti NPT= 781 R0=.000050000 RMT= 1.92 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=0.48818000 Y=0.90220000 Z=0.10888000 MULT= 3 ISPLIT= 8 -3: X=0.90220000 Y=0.10888000 Z=0.48818000 -3: X=0.10888000 Y=0.48818000 Z=0.90220000 Si NPT= 781 R0=.000100000 RMT= 1.37 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.45289000 Y=0.56212000 Z=0.98210000 MULT= 3 ISPLIT= 8 -4: X=0.56212000 Y=0.98210000 Z=0.45289000 -4: X=0.98210000 Y=0.45289000 Z=0.56212000 Si NPT= 781 R0=.000100000 RMT= 1.37 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.50598000 Y=0.50598000 Z=0.50598000 MULT= 1 ISPLIT= 4 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 -6: X=0.23031000 Y=0.00393000 Z=0.77419000 MULT= 3 ISPLIT= 8 -6: X=0.00393000 Y=0.77419000 Z=0.23031000 -6: X=0.77419000 Y=0.23031000 Z=0.00393000 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 -7: X=0.64220000 Y=0.57739000 Z=0.87020000 MULT= 3 ISPLIT= 8 -7: X=0.57739000 Y=0.87020000 Z=0.64220000 -7: X=0.87020000 Y=0.64220000 Z=0.57739000 O NPT= 781 R0=.000100000 RMT= 1.59 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=0.37060000 Y=0.09139000 Z=0.08920000 MULT= 3 ISPLIT= 8 -8: X=0.09139000 Y=0.08920000 Z=0.37060000 -8: X=0.08920000 Y=0.37060000 Z=0.09139000 O NPT= 781 R0=.000100000 RMT= 1.59 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=0.44620000 Y=0.41319000 Z=0.15170000 MULT= 3 ISPLIT= 8 -9: X=0.41319000 Y=0.15170000 Z=0.44620000 -9: X=0.15170000 Y=0.44620000 Z=0.41319000 O NPT= 781 R0=.000100000 RMT= 1.59 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=0.31950000 Y=0.53229000 Z=0.84490000 MULT= 3 ISPLIT= 8 -10: X=0.53229000 Y=0.84490000 Z=0.31950000 -10: X=0.84490000 Y=0.31950000 Z=0.53229000 O NPT= 781 R0=.000100000 RMT= 1.59 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=0.38080000 Y=0.75439000 Z=0.06050000 MULT= 3 ISPLIT= 8 -11: X=0.75439000 Y=0.06050000 Z=0.38080000 -11: X=0.06050000 Y=0.38080000 Z=0.75439000 O NPT= 781 R0=.000100000 RMT= 1.59 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=0.67130000 Y=0.89539000 Z=0.98510000 MULT= 3 ISPLIT= 8 -12: X=0.89539000 Y=0.98510000 Z=0.67130000 -12: X=0.98510000 Y=0.67130000 Z=0.89539000 O NPT= 781 R0=.000100000 RMT= 1.59 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000