P LATTICE,NONEQUIV.ATOMS 10 221 Pm-3m MODE OF CALC=RELA unit=bohr 24.154479 24.154479 24.154479 90.000000 90.000000 90.000000 ATOM -1: X=0.37500000 Y=0.37500000 Z=0.12500000 MULT=24 ISPLIT= 8 -1: X=0.62500000 Y=0.62500000 Z=0.87500000 -1: X=0.62500000 Y=0.37500000 Z=0.12500000 -1: X=0.37500000 Y=0.62500000 Z=0.87500000 -1: X=0.12500000 Y=0.37500000 Z=0.37500000 -1: X=0.87500000 Y=0.62500000 Z=0.62500000 -1: X=0.62500000 Y=0.62500000 Z=0.12500000 -1: X=0.37500000 Y=0.37500000 Z=0.87500000 -1: X=0.62500000 Y=0.12500000 Z=0.37500000 -1: X=0.37500000 Y=0.87500000 Z=0.62500000 -1: X=0.37500000 Y=0.62500000 Z=0.12500000 -1: X=0.62500000 Y=0.37500000 Z=0.87500000 -1: X=0.87500000 Y=0.62500000 Z=0.37500000 -1: X=0.12500000 Y=0.37500000 Z=0.62500000 -1: X=0.37500000 Y=0.87500000 Z=0.37500000 -1: X=0.62500000 Y=0.12500000 Z=0.62500000 -1: X=0.12500000 Y=0.62500000 Z=0.62500000 -1: X=0.87500000 Y=0.37500000 Z=0.37500000 -1: X=0.37500000 Y=0.12500000 Z=0.62500000 -1: X=0.62500000 Y=0.87500000 Z=0.37500000 -1: X=0.87500000 Y=0.37500000 Z=0.62500000 -1: X=0.12500000 Y=0.62500000 Z=0.37500000 -1: X=0.62500000 Y=0.87500000 Z=0.62500000 -1: X=0.37500000 Y=0.12500000 Z=0.37500000 Mg NPT= 781 R0=.000100000 RMT= 2.34 Z: 12.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -2: X=0.12500000 Y=0.12500000 Z=0.37500000 MULT=24 ISPLIT= 8 -2: X=0.87500000 Y=0.87500000 Z=0.62500000 -2: X=0.87500000 Y=0.12500000 Z=0.37500000 -2: X=0.12500000 Y=0.87500000 Z=0.62500000 -2: X=0.37500000 Y=0.12500000 Z=0.12500000 -2: X=0.62500000 Y=0.87500000 Z=0.87500000 -2: X=0.87500000 Y=0.87500000 Z=0.37500000 -2: X=0.12500000 Y=0.12500000 Z=0.62500000 -2: X=0.87500000 Y=0.37500000 Z=0.12500000 -2: X=0.12500000 Y=0.62500000 Z=0.87500000 -2: X=0.12500000 Y=0.87500000 Z=0.37500000 -2: X=0.87500000 Y=0.12500000 Z=0.62500000 -2: X=0.62500000 Y=0.87500000 Z=0.12500000 -2: X=0.37500000 Y=0.12500000 Z=0.87500000 -2: X=0.12500000 Y=0.62500000 Z=0.12500000 -2: X=0.87500000 Y=0.37500000 Z=0.87500000 -2: X=0.37500000 Y=0.87500000 Z=0.87500000 -2: X=0.62500000 Y=0.12500000 Z=0.12500000 -2: X=0.12500000 Y=0.37500000 Z=0.87500000 -2: X=0.87500000 Y=0.62500000 Z=0.12500000 -2: X=0.62500000 Y=0.12500000 Z=0.87500000 -2: X=0.37500000 Y=0.87500000 Z=0.12500000 -2: X=0.87500000 Y=0.62500000 Z=0.87500000 -2: X=0.12500000 Y=0.37500000 Z=0.12500000 Mg NPT= 781 R0=.000100000 RMT= 2.34 Z: 12.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -3: X=0.37500000 Y=0.37500000 Z=0.37500000 MULT= 8 ISPLIT= 4 -3: X=0.62500000 Y=0.62500000 Z=0.62500000 -3: X=0.62500000 Y=0.37500000 Z=0.37500000 -3: X=0.37500000 Y=0.62500000 Z=0.62500000 -3: X=0.62500000 Y=0.62500000 Z=0.37500000 -3: X=0.37500000 Y=0.37500000 Z=0.62500000 -3: X=0.37500000 Y=0.62500000 Z=0.37500000 -3: X=0.62500000 Y=0.37500000 Z=0.62500000 Mg NPT= 781 R0=.000100000 RMT= 2.34 Z: 12.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -4: X=0.12500000 Y=0.12500000 Z=0.12500000 MULT= 8 ISPLIT= 4 -4: X=0.87500000 Y=0.87500000 Z=0.87500000 -4: X=0.87500000 Y=0.12500000 Z=0.12500000 -4: X=0.12500000 Y=0.87500000 Z=0.87500000 -4: X=0.87500000 Y=0.87500000 Z=0.12500000 -4: X=0.12500000 Y=0.12500000 Z=0.87500000 -4: X=0.12500000 Y=0.87500000 Z=0.12500000 -4: X=0.87500000 Y=0.12500000 Z=0.87500000 Mg NPT= 781 R0=.000100000 RMT= 2.34 Z: 12.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM 5: X=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 1 ISPLIT= 2 Si NPT= 781 R0=.000100000 RMT= 2.40 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 -6: X=0.00000000 Y=0.50000000 Z=0.50000000 MULT= 3 ISPLIT=-2 -6: X=0.50000000 Y=0.00000000 Z=0.50000000 -6: X=0.50000000 Y=0.50000000 Z=0.00000000 Si NPT= 781 R0=.000100000 RMT= 2.40 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 ATOM -7: X=0.50000000 Y=0.00000000 Z=0.00000000 MULT= 3 ISPLIT=-2 -7: X=0.00000000 Y=0.50000000 Z=0.00000000 -7: X=0.00000000 Y=0.00000000 Z=0.50000000 Si NPT= 781 R0=.000100000 RMT= 2.40 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 ATOM -8: X=0.50000000 Y=0.25000000 Z=0.25000000 MULT=12 ISPLIT= 8 -8: X=0.50000000 Y=0.75000000 Z=0.75000000 -8: X=0.75000000 Y=0.50000000 Z=0.25000000 -8: X=0.25000000 Y=0.50000000 Z=0.75000000 -8: X=0.25000000 Y=0.50000000 Z=0.25000000 -8: X=0.75000000 Y=0.50000000 Z=0.75000000 -8: X=0.50000000 Y=0.75000000 Z=0.25000000 -8: X=0.50000000 Y=0.25000000 Z=0.75000000 -8: X=0.25000000 Y=0.75000000 Z=0.50000000 -8: X=0.75000000 Y=0.25000000 Z=0.50000000 -8: X=0.25000000 Y=0.25000000 Z=0.50000000 -8: X=0.75000000 Y=0.75000000 Z=0.50000000 Si NPT= 781 R0=.000100000 RMT= 2.40 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.7071068 ATOM -9: X=0.00000000 Y=0.25000000 Z=0.25000000 MULT=12 ISPLIT= 8 -9: X=0.00000000 Y=0.75000000 Z=0.75000000 -9: X=0.75000000 Y=0.00000000 Z=0.25000000 -9: X=0.25000000 Y=0.00000000 Z=0.75000000 -9: X=0.25000000 Y=0.00000000 Z=0.25000000 -9: X=0.75000000 Y=0.00000000 Z=0.75000000 -9: X=0.00000000 Y=0.75000000 Z=0.25000000 -9: X=0.00000000 Y=0.25000000 Z=0.75000000 -9: X=0.25000000 Y=0.75000000 Z=0.00000000 -9: X=0.75000000 Y=0.25000000 Z=0.00000000 -9: X=0.25000000 Y=0.25000000 Z=0.00000000 -9: X=0.75000000 Y=0.75000000 Z=0.00000000 Si NPT= 781 R0=.000100000 RMT= 2.40 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.7071068 ATOM 10: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 2 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000