R LATTICE,NONEQUIV.ATOMS 10 167 R-3c MODE OF CALC=RELA unit=bohr 16.399989 16.399989129.499153 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 4 -1: X=0.50000000 Y=0.50000000 Z=0.50000000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.05482000 Y=0.05482000 Z=0.05482000 MULT= 4 ISPLIT= 4 -2: X=0.94518000 Y=0.94518000 Z=0.94518000 -2: X=0.55482000 Y=0.55482000 Z=0.55482000 -2: X=0.44518000 Y=0.44518000 Z=0.44518000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.10993000 Y=0.10993000 Z=0.10993000 MULT= 4 ISPLIT= 4 -3: X=0.89007000 Y=0.89007000 Z=0.89007000 -3: X=0.60993000 Y=0.60993000 Z=0.60993000 -3: X=0.39007000 Y=0.39007000 Z=0.39007000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.50071000 Y=0.99929000 Z=0.25000000 MULT= 6 ISPLIT= 8 -4: X=0.49929000 Y=0.00071000 Z=0.75000000 -4: X=0.99929000 Y=0.25000000 Z=0.50071000 -4: X=0.00071000 Y=0.75000000 Z=0.49929000 -4: X=0.25000000 Y=0.50071000 Z=0.99929000 -4: X=0.75000000 Y=0.49929000 Z=0.00071000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.19090000 Y=0.42814000 Z=0.94208000 MULT=12 ISPLIT= 8 -5: X=0.80910000 Y=0.57186000 Z=0.05792000 -5: X=0.42814000 Y=0.94208000 Z=0.19090000 -5: X=0.57186000 Y=0.05792000 Z=0.80910000 -5: X=0.69090000 Y=0.44208000 Z=0.92814000 -5: X=0.30910000 Y=0.55792000 Z=0.07186000 -5: X=0.94208000 Y=0.19090000 Z=0.42814000 -5: X=0.05792000 Y=0.80910000 Z=0.57186000 -5: X=0.44208000 Y=0.92814000 Z=0.69090000 -5: X=0.55792000 Y=0.07186000 Z=0.30910000 -5: X=0.92814000 Y=0.69090000 Z=0.44208000 -5: X=0.07186000 Y=0.30910000 Z=0.55792000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.15305000 Y=0.15305000 Z=0.15305000 MULT= 4 ISPLIT= 4 -6: X=0.84695000 Y=0.84695000 Z=0.84695000 -6: X=0.65305000 Y=0.65305000 Z=0.65305000 -6: X=0.34695000 Y=0.34695000 Z=0.34695000 Si NPT= 781 R0=.000100000 RMT= 2.21 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 -7: X=0.21899000 Y=0.21899000 Z=0.21899000 MULT= 4 ISPLIT= 4 -7: X=0.78101000 Y=0.78101000 Z=0.78101000 -7: X=0.71899000 Y=0.71899000 Z=0.71899000 -7: X=0.28101000 Y=0.28101000 Z=0.28101000 Si NPT= 781 R0=.000100000 RMT= 2.21 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 -8: X=0.83424000 Y=0.66576000 Z=0.25000000 MULT= 6 ISPLIT= 8 -8: X=0.16576000 Y=0.33424000 Z=0.75000000 -8: X=0.66576000 Y=0.25000000 Z=0.83424000 -8: X=0.33424000 Y=0.75000000 Z=0.16576000 -8: X=0.25000000 Y=0.83424000 Z=0.66576000 -8: X=0.75000000 Y=0.16576000 Z=0.33424000 Si NPT= 781 R0=.000100000 RMT= 2.21 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -9: X=0.21502000 Y=0.38120000 Z=0.83089000 MULT=12 ISPLIT= 8 -9: X=0.78498000 Y=0.61880000 Z=0.16911000 -9: X=0.38120000 Y=0.83089000 Z=0.21502000 -9: X=0.61880000 Y=0.16911000 Z=0.78498000 -9: X=0.71502000 Y=0.33089000 Z=0.88120000 -9: X=0.28498000 Y=0.66911000 Z=0.11880000 -9: X=0.83089000 Y=0.21502000 Z=0.38120000 -9: X=0.16911000 Y=0.78498000 Z=0.61880000 -9: X=0.33089000 Y=0.88120000 Z=0.71502000 -9: X=0.66911000 Y=0.11880000 Z=0.28498000 -9: X=0.88120000 Y=0.71502000 Z=0.33089000 -9: X=0.11880000 Y=0.28498000 Z=0.66911000 Si NPT= 781 R0=.000100000 RMT= 2.21 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 -10: X=0.43978000 Y=0.73058000 Z=0.98945000 MULT=12 ISPLIT= 8 -10: X=0.56022000 Y=0.26942000 Z=0.01055000 -10: X=0.73058000 Y=0.98945000 Z=0.43978000 -10: X=0.26942000 Y=0.01055000 Z=0.56022000 -10: X=0.93978000 Y=0.48945000 Z=0.23058000 -10: X=0.06022000 Y=0.51055000 Z=0.76942000 -10: X=0.98945000 Y=0.43978000 Z=0.73058000 -10: X=0.01055000 Y=0.56022000 Z=0.26942000 -10: X=0.48945000 Y=0.23058000 Z=0.93978000 -10: X=0.51055000 Y=0.76942000 Z=0.06022000 -10: X=0.23058000 Y=0.93978000 Z=0.48945000 -10: X=0.76942000 Y=0.06022000 Z=0.51055000 Si NPT= 781 R0=.000100000 RMT= 2.21 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000