B LATTICE,NONEQUIV.ATOMS 15 46 Ima2 MODE OF CALC=RELA unit=bohr 31.210717 22.699390 22.041766 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.53519000 Z=0.29640000 MULT= 2 ISPLIT= 8 -1: X=0.75000000 Y=0.46481000 Z=0.29640000 Se NPT= 781 R0=.000050000 RMT= 2.14 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.10617000 Y=0.54260000 Z=0.29400000 MULT= 4 ISPLIT= 8 -2: X=0.89383000 Y=0.45740000 Z=0.29400000 -2: X=0.89383000 Y=0.04260000 Z=0.79400000 -2: X=0.10617000 Y=0.95740000 Z=0.79400000 Cl NPT= 781 R0=.000100000 RMT= 1.89 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.25000000 Y=0.43260000 Z=0.48140000 MULT= 2 ISPLIT= 8 -3: X=0.75000000 Y=0.56740000 Z=0.48140000 Cl NPT= 781 R0=.000100000 RMT= 1.89 Z: 17.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.25000000 Y=0.61740000 Z=0.11810000 MULT= 2 ISPLIT= 8 -4: X=0.75000000 Y=0.38260000 Z=0.11810000 Cl NPT= 781 R0=.000100000 RMT= 1.89 Z: 17.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -5: X=0.25000000 Y=0.69260000 Z=0.39110000 MULT= 2 ISPLIT= 8 -5: X=0.75000000 Y=0.30740000 Z=0.39110000 Cl NPT= 781 R0=.000100000 RMT= 1.89 Z: 17.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -6: X=0.25000000 Y=0.10215000 Z=0.22740000 MULT= 2 ISPLIT= 8 -6: X=0.75000000 Y=0.89785000 Z=0.22740000 Se NPT= 781 R0=.000050000 RMT= 2.14 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -7: X=0.10583000 Y=0.09500000 Z=0.22520000 MULT= 4 ISPLIT= 8 -7: X=0.89417000 Y=0.90500000 Z=0.22520000 -7: X=0.89417000 Y=0.59500000 Z=0.72520000 -7: X=0.10583000 Y=0.40500000 Z=0.72520000 Cl NPT= 781 R0=.000100000 RMT= 1.89 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.25000000 Y=0.58410000 Z=0.74260000 MULT= 2 ISPLIT= 8 -8: X=0.75000000 Y=0.41590000 Z=0.74260000 Cl NPT= 781 R0=.000100000 RMT= 1.89 Z: 17.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -9: X=0.25000000 Y=0.12930000 Z=0.41110000 MULT= 2 ISPLIT= 8 -9: X=0.75000000 Y=0.87070000 Z=0.41110000 Cl NPT= 781 R0=.000100000 RMT= 1.89 Z: 17.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -10: X=0.25000000 Y=0.32000000 Z=0.19350000 MULT= 2 ISPLIT= 8 -10: X=0.75000000 Y=0.68000000 Z=0.19350000 Cl NPT= 781 R0=.000100000 RMT= 1.89 Z: 17.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -11: X=0.51000000 Y=0.27140000 Z=0.00750000 MULT= 4 ISPLIT= 8 -11: X=0.49000000 Y=0.72860000 Z=0.00750000 -11: X=0.49000000 Y=0.77140000 Z=0.50750000 -11: X=0.51000000 Y=0.22860000 Z=0.50750000 P NPT= 781 R0=.000100000 RMT= 1.71 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 -12: X=0.05110000 Y=0.36610000 Z=0.10920000 MULT= 4 ISPLIT= 8 -12: X=0.94890000 Y=0.63390000 Z=0.10920000 -12: X=0.94890000 Y=0.86610000 Z=0.60920000 -12: X=0.05110000 Y=0.13390000 Z=0.60920000 Cl NPT= 781 R0=.000100000 RMT= 1.89 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.58350000 Y=0.17830000 Z=0.09400000 MULT= 4 ISPLIT= 8 -13: X=0.41650000 Y=0.82170000 Z=0.09400000 -13: X=0.41650000 Y=0.67830000 Z=0.59400000 -13: X=0.58350000 Y=0.32170000 Z=0.59400000 Cl NPT= 781 R0=.000100000 RMT= 1.89 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.06320000 Y=0.32050000 Z=0.42270000 MULT= 4 ISPLIT= 8 -14: X=0.93680000 Y=0.67950000 Z=0.42270000 -14: X=0.93680000 Y=0.82050000 Z=0.92270000 -14: X=0.06320000 Y=0.17950000 Z=0.92270000 Cl NPT= 781 R0=.000100000 RMT= 1.89 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.57260000 Y=0.13460000 Z=0.40530000 MULT= 4 ISPLIT= 8 -15: X=0.42740000 Y=0.86540000 Z=0.40530000 -15: X=0.42740000 Y=0.63460000 Z=0.90530000 -15: X=0.57260000 Y=0.36540000 Z=0.90530000 Cl NPT= 781 R0=.000100000 RMT= 1.89 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000