P LATTICE,NONEQUIV.ATOMS 30 4 P21 MODE OF CALC=RELA unit=bohr 20.452506 13.776104 19.358355 90.000000 90.000000109.000000 ATOM -1: X=0.65395000 Y=0.44816000 Z=0.19963000 MULT= 2 ISPLIT= 8 -1: X=0.34605000 Y=0.55184000 Z=0.69963000 Ca NPT= 781 R0=.000050000 RMT= 2.06 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=0.13104000 Y=0.19173000 Z=0.94757000 MULT= 2 ISPLIT= 8 -2: X=0.86896000 Y=0.80827000 Z=0.44757000 Nb NPT= 781 R0=.000010000 RMT= 1.82 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 -3: X=0.34201000 Y=0.05379000 Z=0.71028000 MULT= 2 ISPLIT= 8 -3: X=0.65799000 Y=0.94621000 Z=0.21028000 Zr NPT= 781 R0=.000010000 RMT= 2.02 Z: 40.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.14570000 Y=0.19979000 Z=0.31850000 MULT= 2 ISPLIT= 8 -4: X=0.85430000 Y=0.80021000 Z=0.81850000 Ca NPT= 781 R0=.000050000 RMT= 2.06 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=0.36750000 Y=0.05383000 Z=0.08716000 MULT= 2 ISPLIT= 8 -5: X=0.63250000 Y=0.94617000 Z=0.58716000 Ca NPT= 781 R0=.000050000 RMT= 2.06 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=0.15345000 Y=0.69983000 Z=0.31640000 MULT= 2 ISPLIT= 8 -6: X=0.84655000 Y=0.30017000 Z=0.81640000 Ca NPT= 781 R0=.000050000 RMT= 2.06 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 -7: X=0.87790000 Y=0.31346000 Z=0.43109000 MULT= 2 ISPLIT= 8 -7: X=0.12210000 Y=0.68654000 Z=0.93109000 Na NPT= 781 R0=.000100000 RMT= 2.01 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=0.36673000 Y=0.55120000 Z=0.08345000 MULT= 2 ISPLIT= 8 -8: X=0.63327000 Y=0.44880000 Z=0.58345000 Na NPT= 781 R0=.000100000 RMT= 2.01 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=0.07971000 Y=0.19749000 Z=0.62657000 MULT= 2 ISPLIT= 8 -9: X=0.92029000 Y=0.80251000 Z=0.12657000 Si NPT= 781 R0=.000100000 RMT= 1.38 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=0.07238000 Y=0.63666000 Z=0.63507000 MULT= 2 ISPLIT= 8 -10: X=0.92762000 Y=0.36334000 Z=0.13507000 Si NPT= 781 R0=.000100000 RMT= 1.38 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 -11: X=0.43941000 Y=0.56312000 Z=0.38667000 MULT= 2 ISPLIT= 8 -11: X=0.56059000 Y=0.43688000 Z=0.88667000 Si NPT= 781 R0=.000100000 RMT= 1.38 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 -12: X=0.43303000 Y=0.11246000 Z=0.38740000 MULT= 2 ISPLIT= 8 -12: X=0.56697000 Y=0.88754000 Z=0.88740000 Si NPT= 781 R0=.000100000 RMT= 1.38 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 -13: X=0.00950000 Y=0.12000000 Z=0.76360000 MULT= 2 ISPLIT= 8 -13: X=0.99050000 Y=0.88000000 Z=0.26360000 O NPT= 781 R0=.000100000 RMT= 1.60 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 -14: X=0.01970000 Y=0.38250000 Z=0.25870000 MULT= 2 ISPLIT= 8 -14: X=0.98030000 Y=0.61750000 Z=0.75870000 O NPT= 781 R0=.000100000 RMT= 1.60 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 -15: X=0.00560000 Y=0.08510000 Z=0.49830000 MULT= 2 ISPLIT= 8 -15: X=0.99440000 Y=0.91490000 Z=0.99830000 O NPT= 781 R0=.000100000 RMT= 1.60 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 -16: X=0.01850000 Y=0.69840000 Z=0.50060000 MULT= 2 ISPLIT= 8 -16: X=0.98150000 Y=0.30160000 Z=0.00060000 O NPT= 781 R0=.000100000 RMT= 1.60 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 -17: X=0.23220000 Y=0.20780000 Z=0.62460000 MULT= 2 ISPLIT= 8 -17: X=0.76780000 Y=0.79220000 Z=0.12460000 O NPT= 781 R0=.000100000 RMT= 1.60 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 -18: X=0.77910000 Y=0.22560000 Z=0.16370000 MULT= 2 ISPLIT= 8 -18: X=0.22090000 Y=0.77440000 Z=0.66370000 O NPT= 781 R0=.000100000 RMT= 1.60 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 -19: X=0.51080000 Y=0.34950000 Z=0.02800000 MULT= 2 ISPLIT= 8 -19: X=0.48920000 Y=0.65050000 Z=0.52800000 O NPT= 781 R0=.000100000 RMT= 1.60 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 -20: X=0.45730000 Y=0.07180000 Z=0.53560000 MULT= 2 ISPLIT= 8 -20: X=0.54270000 Y=0.92820000 Z=0.03560000 O NPT= 781 R0=.000100000 RMT= 1.60 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 -21: X=0.52540000 Y=0.68050000 Z=0.26410000 MULT= 2 ISPLIT= 8 -21: X=0.47460000 Y=0.31950000 Z=0.76410000 O NPT= 781 R0=.000100000 RMT= 1.60 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 -22: X=0.53700000 Y=0.08800000 Z=0.28350000 MULT= 2 ISPLIT= 8 -22: X=0.46300000 Y=0.91200000 Z=0.78350000 O NPT= 781 R0=.000100000 RMT= 1.60 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 -23: X=0.28650000 Y=0.51540000 Z=0.36020000 MULT= 2 ISPLIT= 8 -23: X=0.71350000 Y=0.48460000 Z=0.86020000 O NPT= 781 R0=.000100000 RMT= 1.60 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 -24: X=0.28880000 Y=0.02340000 Z=0.33000000 MULT= 2 ISPLIT= 8 -24: X=0.71120000 Y=0.97660000 Z=0.83000000 O NPT= 781 R0=.000100000 RMT= 1.60 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 -25: X=0.24490000 Y=0.04350000 Z=0.88270000 MULT= 2 ISPLIT= 8 -25: X=0.75510000 Y=0.95650000 Z=0.38270000 O NPT= 781 R0=.000100000 RMT= 1.60 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 -26: X=0.22360000 Y=0.43630000 Z=0.88170000 MULT= 2 ISPLIT= 8 -26: X=0.77640000 Y=0.56370000 Z=0.38170000 O NPT= 781 R0=.000100000 RMT= 1.60 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 -27: X=0.23930000 Y=0.74350000 Z=0.11090000 MULT= 2 ISPLIT= 8 -27: X=0.76070000 Y=0.25650000 Z=0.61090000 F NPT= 781 R0=.000100000 RMT= 2.12 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 -28: X=0.21360000 Y=0.22410000 Z=0.10730000 MULT= 2 ISPLIT= 8 -28: X=0.78640000 Y=0.77590000 Z=0.60730000 O NPT= 781 R0=.000100000 RMT= 1.60 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 -29: X=0.08670000 Y=0.42280000 Z=0.60500000 MULT= 2 ISPLIT= 8 -29: X=0.91330000 Y=0.57720000 Z=0.10500000 O NPT= 781 R0=.000100000 RMT= 1.60 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 -30: X=0.47700000 Y=0.36000000 Z=0.37600000 MULT= 2 ISPLIT= 8 -30: X=0.52300000 Y=0.64000000 Z=0.87600000 O NPT= 781 R0=.000100000 RMT= 1.60 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000