P LATTICE,NONEQUIV.ATOMS 6 218 P-43n MODE OF CALC=RELA unit=bohr 25.146586 25.146586 25.146586 90.000000 90.000000 90.000000 ATOM -1: X=0.09480000 Y=0.13180000 Z=0.35490000 MULT=24 ISPLIT= 8 -1: X=0.63180000 Y=0.40520000 Z=0.14510000 -1: X=0.09480000 Y=0.86820000 Z=0.64510000 -1: X=0.35490000 Y=0.09480000 Z=0.13180000 -1: X=0.90520000 Y=0.86820000 Z=0.35490000 -1: X=0.36820000 Y=0.40520000 Z=0.85490000 -1: X=0.59480000 Y=0.14510000 Z=0.36820000 -1: X=0.36820000 Y=0.59480000 Z=0.14510000 -1: X=0.90520000 Y=0.13180000 Z=0.64510000 -1: X=0.64510000 Y=0.90520000 Z=0.13180000 -1: X=0.63180000 Y=0.59480000 Z=0.85490000 -1: X=0.40520000 Y=0.85490000 Z=0.36820000 -1: X=0.35490000 Y=0.90520000 Z=0.86820000 -1: X=0.40520000 Y=0.14510000 Z=0.63180000 -1: X=0.64510000 Y=0.09480000 Z=0.86820000 -1: X=0.59480000 Y=0.85490000 Z=0.63180000 -1: X=0.14510000 Y=0.63180000 Z=0.40520000 -1: X=0.13180000 Y=0.35490000 Z=0.09480000 -1: X=0.85490000 Y=0.36820000 Z=0.40520000 -1: X=0.86820000 Y=0.64510000 Z=0.09480000 -1: X=0.14510000 Y=0.36820000 Z=0.59480000 -1: X=0.86820000 Y=0.35490000 Z=0.90520000 -1: X=0.85490000 Y=0.63180000 Z=0.59480000 -1: X=0.13180000 Y=0.64510000 Z=0.90520000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.35540000 Y=0.35540000 Z=0.35540000 MULT= 8 ISPLIT= 4 -2: X=0.85540000 Y=0.14460000 Z=0.14460000 -2: X=0.35540000 Y=0.64460000 Z=0.64460000 -2: X=0.64460000 Y=0.64460000 Z=0.35540000 -2: X=0.14460000 Y=0.14460000 Z=0.85540000 -2: X=0.14460000 Y=0.85540000 Z=0.14460000 -2: X=0.64460000 Y=0.35540000 Z=0.64460000 -2: X=0.85540000 Y=0.85540000 Z=0.85540000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -3: X=0.25000000 Y=0.00000000 Z=0.50000000 MULT= 6 ISPLIT=-2 -3: X=0.50000000 Y=0.25000000 Z=0.00000000 -3: X=0.75000000 Y=0.00000000 Z=0.50000000 -3: X=0.50000000 Y=0.75000000 Z=0.00000000 -3: X=0.00000000 Y=0.50000000 Z=0.25000000 -3: X=0.00000000 Y=0.50000000 Z=0.75000000 Si NPT= 781 R0=.000100000 RMT= 1.97 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM 4: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 2 4: X=0.50000000 Y=0.50000000 Z=0.50000000 Si NPT= 781 R0=.000100000 RMT= 1.97 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=0.10290000 Y=0.38800000 Z=0.34790000 MULT=24 ISPLIT= 8 -5: X=0.88800000 Y=0.39710000 Z=0.15210000 -5: X=0.10290000 Y=0.61200000 Z=0.65210000 -5: X=0.34790000 Y=0.10290000 Z=0.38800000 -5: X=0.89710000 Y=0.61200000 Z=0.34790000 -5: X=0.11200000 Y=0.39710000 Z=0.84790000 -5: X=0.60290000 Y=0.15210000 Z=0.11200000 -5: X=0.11200000 Y=0.60290000 Z=0.15210000 -5: X=0.89710000 Y=0.38800000 Z=0.65210000 -5: X=0.65210000 Y=0.89710000 Z=0.38800000 -5: X=0.88800000 Y=0.60290000 Z=0.84790000 -5: X=0.39710000 Y=0.84790000 Z=0.11200000 -5: X=0.34790000 Y=0.89710000 Z=0.61200000 -5: X=0.39710000 Y=0.15210000 Z=0.88800000 -5: X=0.65210000 Y=0.10290000 Z=0.61200000 -5: X=0.60290000 Y=0.84790000 Z=0.88800000 -5: X=0.15210000 Y=0.88800000 Z=0.39710000 -5: X=0.38800000 Y=0.34790000 Z=0.10290000 -5: X=0.84790000 Y=0.11200000 Z=0.39710000 -5: X=0.61200000 Y=0.65210000 Z=0.10290000 -5: X=0.15210000 Y=0.11200000 Z=0.60290000 -5: X=0.61200000 Y=0.34790000 Z=0.89710000 -5: X=0.84790000 Y=0.88800000 Z=0.60290000 -5: X=0.38800000 Y=0.65210000 Z=0.89710000 As NPT= 781 R0=.000050000 RMT= 2.50000 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.10380000 Y=0.10380000 Z=0.10380000 MULT= 8 ISPLIT= 4 -6: X=0.60380000 Y=0.39620000 Z=0.39620000 -6: X=0.10380000 Y=0.89620000 Z=0.89620000 -6: X=0.89620000 Y=0.89620000 Z=0.10380000 -6: X=0.39620000 Y=0.39620000 Z=0.60380000 -6: X=0.39620000 Y=0.60380000 Z=0.39620000 -6: X=0.89620000 Y=0.10380000 Z=0.89620000 -6: X=0.60380000 Y=0.60380000 Z=0.60380000 As NPT= 781 R0=.000050000 RMT= 2.50000 Z: 33.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503