P LATTICE,NONEQUIV.ATOMS 13 11 P21/m MODE OF CALC=RELA unit=bohr 17.001677 11.433788 18.795783 90.000000 90.000000 92.101000 ATOM -1: X=0.56153000 Y=0.27848000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.43847000 Y=0.72152000 Z=0.75000000 Nb NPT= 781 R0=.000010000 RMT= 1.93 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.16958000 Y=0.07008000 Z=0.07809000 MULT= 4 ISPLIT= 8 -2: X=0.83042000 Y=0.92992000 Z=0.92191000 -2: X=0.83042000 Y=0.92992000 Z=0.57809000 -2: X=0.16958000 Y=0.07008000 Z=0.42191000 Ca NPT= 781 R0=.000050000 RMT= 2.27 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=0.50529000 Y=0.24972000 Z=0.57797000 MULT= 4 ISPLIT= 8 -3: X=0.49471000 Y=0.75028000 Z=0.42203000 -3: X=0.49471000 Y=0.75028000 Z=0.07797000 -3: X=0.50529000 Y=0.24972000 Z=0.92203000 Ca NPT= 781 R0=.000050000 RMT= 2.27 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=0.16544000 Y=0.56946000 Z=0.55666000 MULT= 4 ISPLIT= 8 -4: X=0.83456000 Y=0.43054000 Z=0.44334000 -4: X=0.83456000 Y=0.43054000 Z=0.05666000 -4: X=0.16544000 Y=0.56946000 Z=0.94334000 Ca NPT= 781 R0=.000050000 RMT= 2.27 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 -5: X=0.80072000 Y=0.90971000 Z=0.25000000 MULT= 2 ISPLIT= 8 -5: X=0.19928000 Y=0.09029000 Z=0.75000000 Ca NPT= 781 R0=.000050000 RMT= 2.27 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=0.27726000 Y=0.45930000 Z=0.25000000 MULT= 2 ISPLIT= 8 -6: X=0.72274000 Y=0.54070000 Z=0.75000000 Si NPT= 781 R0=.000100000 RMT= 1.53 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=0.06204000 Y=0.67640000 Z=0.25000000 MULT= 2 ISPLIT= 8 -7: X=0.93796000 Y=0.32360000 Z=0.75000000 Si NPT= 781 R0=.000100000 RMT= 1.53 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=0.65860000 Y=0.11350000 Z=0.09840000 MULT= 4 ISPLIT= 8 -8: X=0.34140000 Y=0.88650000 Z=0.90160000 -8: X=0.34140000 Y=0.88650000 Z=0.59840000 -8: X=0.65860000 Y=0.11350000 Z=0.40160000 N NPT= 781 R0=.000100000 RMT= 1.66 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.01800000 Y=0.23200000 Z=0.60160000 MULT= 4 ISPLIT= 8 -9: X=0.98200000 Y=0.76800000 Z=0.39840000 -9: X=0.98200000 Y=0.76800000 Z=0.10160000 -9: X=0.01800000 Y=0.23200000 Z=0.89840000 N NPT= 781 R0=.000100000 RMT= 1.66 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.36820000 Y=0.36640000 Z=0.11010000 MULT= 4 ISPLIT= 8 -10: X=0.63180000 Y=0.63360000 Z=0.88990000 -10: X=0.63180000 Y=0.63360000 Z=0.61010000 -10: X=0.36820000 Y=0.36640000 Z=0.38990000 N NPT= 781 R0=.000100000 RMT= 1.66 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.08450000 Y=0.38010000 Z=0.25000000 MULT= 2 ISPLIT= 8 -11: X=0.91550000 Y=0.61990000 Z=0.75000000 N NPT= 781 R0=.000100000 RMT= 1.66 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.66690000 Y=0.55790000 Z=0.25000000 MULT= 2 ISPLIT= 8 -12: X=0.33310000 Y=0.44210000 Z=0.75000000 N NPT= 781 R0=.000100000 RMT= 1.66 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.25930000 Y=0.75330000 Z=0.25000000 MULT= 2 ISPLIT= 8 -13: X=0.74070000 Y=0.24670000 Z=0.75000000 N NPT= 781 R0=.000100000 RMT= 1.66 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000