H LATTICE,NONEQUIV.ATOMS 13 143 P3 MODE OF CALC=RELA unit=bohr 10.053343 10.053343 18.059546 90.000000 90.000000120.000000 ATOM -1: X=0.66666667 Y=0.33333333 Z=0.72700000 MULT= 1 ISPLIT= 4 Ti NPT= 781 R0=.000050000 RMT= 1.76 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=0.66666667 Y=0.33333333 Z=0.03500000 MULT= 1 ISPLIT= 4 Ti NPT= 781 R0=.000050000 RMT= 1.76 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=0.33333333 Y=0.66666667 Z=0.95600000 MULT= 1 ISPLIT= 4 Ti NPT= 781 R0=.000050000 RMT= 1.76 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=0.00000000 Y=0.00000000 Z=0.47500000 MULT= 1 ISPLIT= 4 Ti NPT= 781 R0=.000050000 RMT= 1.76 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=0.33333333 Y=0.66666667 Z=0.26100000 MULT= 1 ISPLIT= 4 Ti NPT= 781 R0=.000050000 RMT= 1.76 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=0.00000000 Y=0.00000000 Z=0.78400000 MULT= 1 ISPLIT= 4 Na NPT= 781 R0=.000100000 RMT= 2.01 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.33333333 Y=0.66666667 Z=0.57700000 MULT= 1 ISPLIT= 4 Na NPT= 781 R0=.000100000 RMT= 2.01 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.66666667 Y=0.33333333 Z=0.39900000 MULT= 1 ISPLIT= 4 Na NPT= 781 R0=.000100000 RMT= 2.01 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.00000000 Y=0.00000000 Z=0.15100000 MULT= 1 ISPLIT= 4 Na NPT= 781 R0=.000100000 RMT= 2.01 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.33310000 Y=0.09880000 Z=0.63300000 MULT= 3 ISPLIT= 8 -10: X=0.90120000 Y=0.23430000 Z=0.63300000 -10: X=0.76570000 Y=0.66690000 Z=0.63300000 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=0.43400000 Y=0.39140000 Z=0.85900000 MULT= 3 ISPLIT= 8 -11: X=0.60860000 Y=0.04260000 Z=0.85900000 -11: X=0.95740000 Y=0.56600000 Z=0.85900000 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=0.22670000 Y=0.29750000 Z=0.36400000 MULT= 3 ISPLIT= 8 -12: X=0.70250000 Y=0.92920000 Z=0.36400000 -12: X=0.07080000 Y=0.77330000 Z=0.36400000 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 -13: X=0.00970000 Y=0.44250000 Z=0.13100000 MULT= 3 ISPLIT= 8 -13: X=0.55750000 Y=0.56720000 Z=0.13100000 -13: X=0.43280000 Y=0.99030000 Z=0.13100000 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