P LATTICE,NONEQUIV.ATOMS 10 33 Pna21 MODE OF CALC=RELA unit=bohr 9.165172 15.987083 17.281545 90.000000 90.000000 90.000000 ATOM -1: X=0.33300000 Y=0.33300000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.66700000 Y=0.66700000 Z=0.50000000 -1: X=0.16700000 Y=0.83300000 Z=0.50000000 -1: X=0.83300000 Y=0.16700000 Z=0.00000000 Mg NPT= 781 R0=.000100000 RMT= 1.86 Z: 12.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.33300000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.66700000 Y=0.00000000 Z=0.50000000 -2: X=0.16700000 Y=0.50000000 Z=0.50000000 -2: X=0.83300000 Y=0.50000000 Z=0.00000000 Mg NPT= 781 R0=.000100000 RMT= 1.86 Z: 12.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.16700000 Y=0.16700000 Z=0.31300000 MULT= 4 ISPLIT= 8 -3: X=0.83300000 Y=0.83300000 Z=0.81300000 -3: X=0.33300000 Y=0.66700000 Z=0.81300000 -3: X=0.66700000 Y=0.33300000 Z=0.31300000 Si NPT= 781 R0=.000100000 RMT= 1.49 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 -4: X=0.00000000 Y=0.66700000 Z=0.18800000 MULT= 4 ISPLIT= 8 -4: X=0.00000000 Y=0.33300000 Z=0.68800000 -4: X=0.50000000 Y=0.16700000 Z=0.68800000 -4: X=0.50000000 Y=0.83300000 Z=0.18800000 Si NPT= 781 R0=.000100000 RMT= 1.49 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=0.16700000 Y=0.16700000 Z=0.12500000 MULT= 4 ISPLIT= 8 -5: X=0.83300000 Y=0.83300000 Z=0.62500000 -5: X=0.33300000 Y=0.66700000 Z=0.62500000 -5: X=0.66700000 Y=0.33300000 Z=0.12500000 O NPT= 781 R0=.000100000 RMT= 1.73 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 -6: X=0.00000000 Y=0.66700000 Z=0.37500000 MULT= 4 ISPLIT= 8 -6: X=0.00000000 Y=0.33300000 Z=0.87500000 -6: X=0.50000000 Y=0.16700000 Z=0.87500000 -6: X=0.50000000 Y=0.83300000 Z=0.37500000 O NPT= 781 R0=.000100000 RMT= 1.73 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 -7: X=0.00000000 Y=0.00000000 Z=0.37500000 MULT= 4 ISPLIT= 8 -7: X=0.00000000 Y=0.00000000 Z=0.87500000 -7: X=0.50000000 Y=0.50000000 Z=0.87500000 -7: X=0.50000000 Y=0.50000000 Z=0.37500000 O NPT= 781 R0=.000100000 RMT= 1.73 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 -8: X=0.16700000 Y=0.50000000 Z=0.12500000 MULT= 4 ISPLIT= 8 -8: X=0.83300000 Y=0.50000000 Z=0.62500000 -8: X=0.33300000 Y=0.00000000 Z=0.62500000 -8: X=0.66700000 Y=0.00000000 Z=0.12500000 O NPT= 781 R0=.000100000 RMT= 1.73 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 -9: X=0.00000000 Y=0.33300000 Z=0.37500000 MULT= 4 ISPLIT= 8 -9: X=0.00000000 Y=0.66700000 Z=0.87500000 -9: X=0.50000000 Y=0.83300000 Z=0.87500000 -9: X=0.50000000 Y=0.16700000 Z=0.37500000 O NPT= 781 R0=.000100000 RMT= 1.73 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 -10: X=0.33300000 Y=0.33300000 Z=0.62500000 MULT= 4 ISPLIT= 8 -10: X=0.66700000 Y=0.66700000 Z=0.12500000 -10: X=0.16700000 Y=0.83300000 Z=0.12500000 -10: X=0.83300000 Y=0.16700000 Z=0.62500000 O NPT= 781 R0=.000100000 RMT= 1.73 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000