P LATTICE,NONEQUIV.ATOMS 12 58 Pnnm MODE OF CALC=RELA unit=bohr 9.543117 26.397584 16.327234 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.50000000 Y=0.50000000 Z=0.50000000 Si NPT= 781 R0=.000100000 RMT= 1.42 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 -2: X=0.01080000 Y=0.37580000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.98920000 Y=0.62420000 Z=0.00000000 -2: X=0.48920000 Y=0.87580000 Z=0.50000000 -2: X=0.51080000 Y=0.12420000 Z=0.50000000 Si NPT= 781 R0=.000100000 RMT= 1.42 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 -3: X=0.33430000 Y=0.17110000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.66570000 Y=0.82890000 Z=0.00000000 -3: X=0.16570000 Y=0.67110000 Z=0.50000000 -3: X=0.83430000 Y=0.32890000 Z=0.50000000 Mg NPT= 781 R0=.000100000 RMT= 1.78 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 -4: X=0.34570000 Y=0.32410000 Z=0.32050000 MULT= 8 ISPLIT= 8 -4: X=0.65430000 Y=0.67590000 Z=0.67950000 -4: X=0.34570000 Y=0.32410000 Z=0.67950000 -4: X=0.65430000 Y=0.67590000 Z=0.32050000 -4: X=0.15430000 Y=0.82410000 Z=0.82050000 -4: X=0.84570000 Y=0.17590000 Z=0.17950000 -4: X=0.15430000 Y=0.82410000 Z=0.17950000 -4: X=0.84570000 Y=0.17590000 Z=0.82050000 Mg NPT= 781 R0=.000100000 RMT= 1.78 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 -5: X=0.00000000 Y=0.50000000 Z=0.31800000 MULT= 4 ISPLIT= 8 -5: X=0.00000000 Y=0.50000000 Z=0.68200000 -5: X=0.50000000 Y=0.00000000 Z=0.81800000 -5: X=0.50000000 Y=0.00000000 Z=0.18200000 Mg NPT= 781 R0=.000100000 RMT= 1.78 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 -6: X=0.00000000 Y=0.00000000 Z=0.34540000 MULT= 4 ISPLIT= 8 -6: X=0.00000000 Y=0.00000000 Z=0.65460000 -6: X=0.50000000 Y=0.50000000 Z=0.84540000 -6: X=0.50000000 Y=0.50000000 Z=0.15460000 Mg NPT= 781 R0=.000100000 RMT= 1.78 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 -7: X=0.16030000 Y=0.41010000 Z=0.15800000 MULT= 8 ISPLIT= 8 -7: X=0.83970000 Y=0.58990000 Z=0.84200000 -7: X=0.16030000 Y=0.41010000 Z=0.84200000 -7: X=0.83970000 Y=0.58990000 Z=0.15800000 -7: X=0.33970000 Y=0.91010000 Z=0.65800000 -7: X=0.66030000 Y=0.08990000 Z=0.34200000 -7: X=0.33970000 Y=0.91010000 Z=0.34200000 -7: X=0.66030000 Y=0.08990000 Z=0.65800000 O NPT= 781 R0=.000100000 RMT= 1.65 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=0.00860000 Y=0.25610000 Z=0.00000000 MULT= 4 ISPLIT= 8 -8: X=0.99140000 Y=0.74390000 Z=0.00000000 -8: X=0.49140000 Y=0.75610000 Z=0.50000000 -8: X=0.50860000 Y=0.24390000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.65 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=0.28870000 Y=0.58040000 Z=0.00000000 MULT= 4 ISPLIT= 8 -9: X=0.71130000 Y=0.41960000 Z=0.00000000 -9: X=0.21130000 Y=0.08040000 Z=0.50000000 -9: X=0.78870000 Y=0.91960000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.65 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=0.14590000 Y=0.07320000 Z=0.14530000 MULT= 8 ISPLIT= 8 -10: X=0.85410000 Y=0.92680000 Z=0.85470000 -10: X=0.14590000 Y=0.07320000 Z=0.85470000 -10: X=0.85410000 Y=0.92680000 Z=0.14530000 -10: X=0.35410000 Y=0.57320000 Z=0.64530000 -10: X=0.64590000 Y=0.42680000 Z=0.35470000 -10: X=0.35410000 Y=0.57320000 Z=0.35470000 -10: X=0.64590000 Y=0.42680000 Z=0.64530000 O NPT= 781 R0=.000100000 RMT= 1.65 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=0.01010000 Y=0.25620000 Z=0.33670000 MULT= 8 ISPLIT= 8 -11: X=0.98990000 Y=0.74380000 Z=0.66330000 -11: X=0.01010000 Y=0.25620000 Z=0.66330000 -11: X=0.98990000 Y=0.74380000 Z=0.33670000 -11: X=0.48990000 Y=0.75620000 Z=0.83670000 -11: X=0.51010000 Y=0.24380000 Z=0.16330000 -11: X=0.48990000 Y=0.75620000 Z=0.16330000 -11: X=0.51010000 Y=0.24380000 Z=0.83670000 F NPT= 781 R0=.000100000 RMT= 1.87 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.69170000 Y=0.07970000 Z=0.00000000 MULT= 4 ISPLIT= 8 -12: X=0.30830000 Y=0.92030000 Z=0.00000000 -12: X=0.80830000 Y=0.57970000 Z=0.50000000 -12: X=0.19170000 Y=0.42030000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.65 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000