H LATTICE,NONEQUIV.ATOMS 19 189 P-62m MODE OF CALC=RELA unit=bohr 37.735941 37.735941 6.536374 90.000000 90.000000120.000000 ATOM -1: X=0.33400000 Y=0.42700000 Z=0.50000000 MULT= 6 ISPLIT= 8 -1: X=0.09300000 Y=0.66600000 Z=0.50000000 -1: X=0.42700000 Y=0.33400000 Z=0.50000000 -1: X=0.57300000 Y=0.90700000 Z=0.50000000 -1: X=0.90700000 Y=0.57300000 Z=0.50000000 -1: X=0.66600000 Y=0.09300000 Z=0.50000000 Ti NPT= 781 R0=.000050000 RMT= 2.40 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=0.76100000 Y=0.00000000 Z=0.50000000 MULT= 3 ISPLIT= 8 -2: X=0.23900000 Y=0.23900000 Z=0.50000000 -2: X=0.00000000 Y=0.76100000 Z=0.50000000 Ti NPT= 781 R0=.000050000 RMT= 2.40 Z: 22.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000 0.8660254-0.5000000 -1.0000000 0.0000000 0.0000000 ATOM -3: X=0.19700000 Y=0.33000000 Z=0.00000000 MULT= 6 ISPLIT= 8 -3: X=0.13300000 Y=0.80300000 Z=0.00000000 -3: X=0.33000000 Y=0.19700000 Z=0.00000000 -3: X=0.67000000 Y=0.86700000 Z=0.00000000 -3: X=0.86700000 Y=0.67000000 Z=0.00000000 -3: X=0.80300000 Y=0.13300000 Z=0.00000000 Ti NPT= 781 R0=.000050000 RMT= 2.40 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=0.52800000 Y=0.00000000 Z=0.00000000 MULT= 3 ISPLIT= 8 -4: X=0.47200000 Y=0.47200000 Z=0.00000000 -4: X=0.00000000 Y=0.52800000 Z=0.00000000 Ti NPT= 781 R0=.000050000 RMT= 2.40 Z: 22.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000 0.8660254-0.5000000 -1.0000000 0.0000000 0.0000000 ATOM -5: X=0.09800000 Y=0.00000000 Z=0.50000000 MULT= 3 ISPLIT= 8 -5: X=0.90200000 Y=0.90200000 Z=0.50000000 -5: X=0.00000000 Y=0.09800000 Z=0.50000000 Ti NPT= 781 R0=.000050000 RMT= 2.40 Z: 22.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000 0.8660254-0.5000000 -1.0000000 0.0000000 0.0000000 ATOM -6: X=0.24500000 Y=0.57600000 Z=0.50000000 MULT= 6 ISPLIT= 8 -6: X=0.33100000 Y=0.75500000 Z=0.50000000 -6: X=0.57600000 Y=0.24500000 Z=0.50000000 -6: X=0.42400000 Y=0.66900000 Z=0.50000000 -6: X=0.66900000 Y=0.42400000 Z=0.50000000 -6: X=0.75500000 Y=0.33100000 Z=0.50000000 Ti NPT= 781 R0=.000050000 RMT= 2.40 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=0.86400000 Y=0.00000000 Z=0.00000000 MULT= 3 ISPLIT= 8 -7: X=0.13600000 Y=0.13600000 Z=0.00000000 -7: X=0.00000000 Y=0.86400000 Z=0.00000000 Ti NPT= 781 R0=.000050000 RMT= 2.40 Z: 22.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000 0.8660254-0.5000000 -1.0000000 0.0000000 0.0000000 ATOM -8: X=0.12200000 Y=0.45500000 Z=0.00000000 MULT= 6 ISPLIT= 8 -8: X=0.33300000 Y=0.87800000 Z=0.00000000 -8: X=0.45500000 Y=0.12200000 Z=0.00000000 -8: X=0.54500000 Y=0.66700000 Z=0.00000000 -8: X=0.66700000 Y=0.54500000 Z=0.00000000 -8: X=0.87800000 Y=0.33300000 Z=0.00000000 Ti NPT= 781 R0=.000050000 RMT= 2.40 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=0.33000000 Y=0.53000000 Z=0.00000000 MULT= 6 ISPLIT= 8 -9: X=0.20000000 Y=0.67000000 Z=0.00000000 -9: X=0.53000000 Y=0.33000000 Z=0.00000000 -9: X=0.47000000 Y=0.80000000 Z=0.00000000 -9: X=0.80000000 Y=0.47000000 Z=0.00000000 -9: X=0.67000000 Y=0.20000000 Z=0.00000000 Ti NPT= 781 R0=.000050000 RMT= 2.40 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=0.20600000 Y=0.00000000 Z=0.00000000 MULT= 3 ISPLIT= 8 -10: X=0.79400000 Y=0.79400000 Z=0.00000000 -10: X=0.00000000 Y=0.20600000 Z=0.00000000 Ti NPT= 781 R0=.000050000 RMT= 2.40 Z: 22.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000 0.8660254-0.5000000 -1.0000000 0.0000000 0.0000000 ATOM -11: X=0.41000000 Y=0.00000000 Z=0.50000000 MULT= 3 ISPLIT= 8 -11: X=0.59000000 Y=0.59000000 Z=0.50000000 -11: X=0.00000000 Y=0.41000000 Z=0.50000000 Ti NPT= 781 R0=.000050000 RMT= 2.40 Z: 22.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000 0.8660254-0.5000000 -1.0000000 0.0000000 0.0000000 ATOM -12: X=0.09000000 Y=0.33500000 Z=0.50000000 MULT= 6 ISPLIT= 8 -12: X=0.24500000 Y=0.91000000 Z=0.50000000 -12: X=0.33500000 Y=0.09000000 Z=0.50000000 -12: X=0.66500000 Y=0.75500000 Z=0.50000000 -12: X=0.75500000 Y=0.66500000 Z=0.50000000 -12: X=0.91000000 Y=0.24500000 Z=0.50000000 Ti NPT= 781 R0=.000050000 RMT= 2.40 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=0.33333333 Y=0.66666667 Z=0.00000000 MULT= 2 ISPLIT= 4 -13: X=0.66666667 Y=0.33333333 Z=0.00000000 P NPT= 781 R0=.000100000 RMT= 1.96 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 P NPT= 781 R0=.000100000 RMT= 1.96 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.67000000 Y=0.00000000 Z=0.00000000 MULT= 3 ISPLIT= 8 -15: X=0.33000000 Y=0.33000000 Z=0.00000000 -15: X=0.00000000 Y=0.67000000 Z=0.00000000 P NPT= 781 R0=.000100000 RMT= 1.96 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000 0.8660254-0.5000000 -1.0000000 0.0000000 0.0000000 ATOM -16: X=0.21400000 Y=0.44400000 Z=0.50000000 MULT= 6 ISPLIT= 8 -16: X=0.23000000 Y=0.78600000 Z=0.50000000 -16: X=0.44400000 Y=0.21400000 Z=0.50000000 -16: X=0.55600000 Y=0.77000000 Z=0.50000000 -16: X=0.77000000 Y=0.55600000 Z=0.50000000 -16: X=0.78600000 Y=0.23000000 Z=0.50000000 P NPT= 781 R0=.000100000 RMT= 1.96 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.10800000 Y=0.22500000 Z=0.50000000 MULT= 6 ISPLIT= 8 -17: X=0.11700000 Y=0.89200000 Z=0.50000000 -17: X=0.22500000 Y=0.10800000 Z=0.50000000 -17: X=0.77500000 Y=0.88300000 Z=0.50000000 -17: X=0.88300000 Y=0.77500000 Z=0.50000000 -17: X=0.89200000 Y=0.11700000 Z=0.50000000 P NPT= 781 R0=.000100000 RMT= 1.96 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -18: X=0.10800000 Y=0.55800000 Z=0.50000000 MULT= 6 ISPLIT= 8 -18: X=0.45000000 Y=0.89200000 Z=0.50000000 -18: X=0.55800000 Y=0.10800000 Z=0.50000000 -18: X=0.44200000 Y=0.55000000 Z=0.50000000 -18: X=0.55000000 Y=0.44200000 Z=0.50000000 -18: X=0.89200000 Y=0.45000000 Z=0.50000000 P NPT= 781 R0=.000100000 RMT= 1.96 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -19: X=0.32800000 Y=0.00000000 Z=0.00000000 MULT= 3 ISPLIT= 8 -19: X=0.67200000 Y=0.67200000 Z=0.00000000 -19: X=0.00000000 Y=0.32800000 Z=0.00000000 P NPT= 781 R0=.000100000 RMT= 1.96 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000 0.8660254-0.5000000 -1.0000000 0.0000000 0.0000000