P LATTICE,NONEQUIV.ATOMS 27 1 P1 MODE OF CALC=RELA unit=bohr 9.520440 16.741084 16.741084120.000000 90.000000 90.000000 ATOM -1: X=0.81160000 Y=0.90230000 Z=0.82060000 MULT= 1 ISPLIT= 8 Si NPT= 781 R0=.000100000 RMT= 1.41 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=0.31720000 Y=0.56820000 Z=0.15330000 MULT= 1 ISPLIT= 8 Si NPT= 781 R0=.000100000 RMT= 1.41 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=0.30600000 Y=0.23640000 Z=0.48740000 MULT= 1 ISPLIT= 8 Si NPT= 781 R0=.000100000 RMT= 1.41 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=0.81010000 Y=0.28330000 Z=0.19860000 MULT= 1 ISPLIT= 8 Na NPT= 781 R0=.000100000 RMT= 1.98 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.81310000 Y=0.52130000 Z=0.81760000 MULT= 1 ISPLIT= 8 Na NPT= 781 R0=.000100000 RMT= 1.98 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.81160000 Y=0.90230000 Z=0.43970000 MULT= 1 ISPLIT= 8 Na NPT= 781 R0=.000100000 RMT= 1.98 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.31440000 Y=0.61970000 Z=0.53720000 MULT= 1 ISPLIT= 8 Na NPT= 781 R0=.000100000 RMT= 1.98 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.30880000 Y=0.18490000 Z=0.81980000 MULT= 1 ISPLIT= 8 Na NPT= 781 R0=.000100000 RMT= 1.98 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.31160000 Y=0.90230000 Z=0.10710000 MULT= 1 ISPLIT= 8 Na NPT= 781 R0=.000100000 RMT= 1.98 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.62320000 Y=0.80460000 Z=0.90230000 MULT= 1 ISPLIT= 8 F NPT= 781 R0=.000100000 RMT= 1.73 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 -11: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 F NPT= 781 R0=.000100000 RMT= 1.73 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=0.61880000 Y=0.08400000 Z=0.91530000 MULT= 1 ISPLIT= 8 F NPT= 781 R0=.000100000 RMT= 1.73 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 -13: X=0.00440000 Y=0.72060000 Z=0.73360000 MULT= 1 ISPLIT= 8 F NPT= 781 R0=.000100000 RMT= 1.73 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 -14: X=0.62140000 Y=0.81550000 Z=0.64150000 MULT= 1 ISPLIT= 8 F NPT= 781 R0=.000100000 RMT= 1.73 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 -15: X=0.00180000 Y=0.98910000 Z=0.72830000 MULT= 1 ISPLIT= 8 F NPT= 781 R0=.000100000 RMT= 1.73 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 -16: X=0.51030000 Y=0.74830000 Z=0.22070000 MULT= 1 ISPLIT= 8 F NPT= 781 R0=.000100000 RMT= 1.73 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 -17: X=0.11290000 Y=0.05630000 Z=0.37470000 MULT= 1 ISPLIT= 8 F NPT= 781 R0=.000100000 RMT= 1.73 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 -18: X=0.50590000 Y=0.45950000 Z=0.97350000 MULT= 1 ISPLIT= 8 F NPT= 781 R0=.000100000 RMT= 1.73 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 -19: X=0.11730000 Y=0.34510000 Z=0.41630000 MULT= 1 ISPLIT= 8 F NPT= 781 R0=.000100000 RMT= 1.73 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 -20: X=0.51600000 Y=0.49860000 Z=0.26070000 MULT= 1 ISPLIT= 8 F NPT= 781 R0=.000100000 RMT= 1.73 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 -21: X=0.10720000 Y=0.30600000 Z=0.66440000 MULT= 1 ISPLIT= 8 F NPT= 781 R0=.000100000 RMT= 1.73 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 -22: X=0.12270000 Y=0.63960000 Z=0.04750000 MULT= 1 ISPLIT= 8 F NPT= 781 R0=.000100000 RMT= 1.73 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 -23: X=0.50050000 Y=0.16500000 Z=0.31020000 MULT= 1 ISPLIT= 8 F NPT= 781 R0=.000100000 RMT= 1.73 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 -24: X=0.12160000 Y=0.67570000 Z=0.33080000 MULT= 1 ISPLIT= 8 F NPT= 781 R0=.000100000 RMT= 1.73 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 -25: X=0.50160000 Y=0.12890000 Z=0.55740000 MULT= 1 ISPLIT= 8 F NPT= 781 R0=.000100000 RMT= 1.73 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 -26: X=0.12480000 Y=0.38930000 Z=0.07900000 MULT= 1 ISPLIT= 8 F NPT= 781 R0=.000100000 RMT= 1.73 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 -27: X=0.49840000 Y=0.41530000 Z=0.59200000 MULT= 1 ISPLIT= 8 F NPT= 781 R0=.000100000 RMT= 1.73 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000