P LATTICE,NONEQUIV.ATOMS 30 4 P21 MODE OF CALC=RELA unit=bohr 21.769645 14.868365 21.206507 90.000000 90.000000 98.300000 ATOM -1: X=0.40680000 Y=0.21700000 Z=0.30000000 MULT= 2 ISPLIT= 8 -1: X=0.59320000 Y=0.78300000 Z=0.80000000 Zr NPT= 781 R0=.000010000 RMT= 1.83 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 -2: X=0.22790000 Y=0.50360000 Z=0.15890000 MULT= 2 ISPLIT= 8 -2: X=0.77210000 Y=0.49640000 Z=0.65890000 Zr NPT= 781 R0=.000010000 RMT= 1.83 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 -3: X=0.90720000 Y=0.17480000 Z=0.19250000 MULT= 2 ISPLIT= 8 -3: X=0.09280000 Y=0.82520000 Z=0.69250000 Zr NPT= 781 R0=.000010000 RMT= 1.83 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=0.72420000 Y=0.53520000 Z=0.34010000 MULT= 2 ISPLIT= 8 -4: X=0.27580000 Y=0.46480000 Z=0.84010000 Zr NPT= 781 R0=.000010000 RMT= 1.83 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 -5: X=0.39090000 Y=0.71820000 Z=0.47580000 MULT= 2 ISPLIT= 8 -5: X=0.60910000 Y=0.28180000 Z=0.97580000 Rb NPT= 781 R0=.000010000 RMT= 2.46 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.45550000 Y=0.19140000 Z=0.63880000 MULT= 2 ISPLIT= 8 -6: X=0.54450000 Y=0.80860000 Z=0.13880000 Rb NPT= 781 R0=.000010000 RMT= 2.46 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.09430000 Y=0.83500000 Z=0.32820000 MULT= 2 ISPLIT= 8 -7: X=0.90570000 Y=0.16500000 Z=0.82820000 Rb NPT= 781 R0=.000010000 RMT= 2.46 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.74550000 Y=0.02340000 Z=0.49030000 MULT= 2 ISPLIT= 8 -8: X=0.25450000 Y=0.97660000 Z=0.99030000 Rb NPT= 781 R0=.000010000 RMT= 2.46 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.11520000 Y=0.31390000 Z=0.51940000 MULT= 2 ISPLIT= 8 -9: X=0.88480000 Y=0.68610000 Z=0.01940000 Rb NPT= 781 R0=.000010000 RMT= 2.46 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.67500000 Y=0.39000000 Z=0.49800000 MULT= 2 ISPLIT= 8 -10: X=0.32500000 Y=0.61000000 Z=0.99800000 F NPT= 781 R0=.000100000 RMT= 1.74 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=0.98800000 Y=0.01700000 Z=0.10900000 MULT= 2 ISPLIT= 8 -11: X=0.01200000 Y=0.98300000 Z=0.60900000 F NPT= 781 R0=.000100000 RMT= 1.74 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=0.76600000 Y=0.00700000 Z=0.20600000 MULT= 2 ISPLIT= 8 -12: X=0.23400000 Y=0.99300000 Z=0.70600000 F NPT= 781 R0=.000100000 RMT= 1.74 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=0.19900000 Y=0.35100000 Z=0.00500000 MULT= 2 ISPLIT= 8 -13: X=0.80100000 Y=0.64900000 Z=0.50500000 F NPT= 781 R0=.000100000 RMT= 1.74 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=0.96600000 Y=0.10300000 Z=0.34800000 MULT= 2 ISPLIT= 8 -14: X=0.03400000 Y=0.89700000 Z=0.84800000 F NPT= 781 R0=.000100000 RMT= 1.74 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=0.24200000 Y=0.23700000 Z=0.22100000 MULT= 2 ISPLIT= 8 -15: X=0.75800000 Y=0.76300000 Z=0.72100000 F NPT= 781 R0=.000100000 RMT= 1.74 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=0.84600000 Y=0.28500000 Z=0.05700000 MULT= 2 ISPLIT= 8 -16: X=0.15400000 Y=0.71500000 Z=0.55700000 F NPT= 781 R0=.000100000 RMT= 1.74 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=0.82100000 Y=0.32800000 Z=0.30600000 MULT= 2 ISPLIT= 8 -17: X=0.17900000 Y=0.67200000 Z=0.80600000 F NPT= 781 R0=.000100000 RMT= 1.74 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=0.58000000 Y=0.34400000 Z=0.29400000 MULT= 2 ISPLIT= 8 -18: X=0.42000000 Y=0.65600000 Z=0.79400000 F NPT= 781 R0=.000100000 RMT= 1.74 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=0.31000000 Y=0.74000000 Z=0.20600000 MULT= 2 ISPLIT= 8 -19: X=0.69000000 Y=0.26000000 Z=0.70600000 F NPT= 781 R0=.000100000 RMT= 1.74 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=0.04700000 Y=0.36500000 Z=0.18300000 MULT= 2 ISPLIT= 8 -20: X=0.95300000 Y=0.63500000 Z=0.68300000 F NPT= 781 R0=.000100000 RMT= 1.74 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=0.12500000 Y=0.32500000 Z=0.79300000 MULT= 2 ISPLIT= 8 -21: X=0.87500000 Y=0.67500000 Z=0.29300000 F NPT= 781 R0=.000100000 RMT= 1.74 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=0.38200000 Y=0.29800000 Z=0.87000000 MULT= 2 ISPLIT= 8 -22: X=0.61800000 Y=0.70200000 Z=0.37000000 F NPT= 781 R0=.000100000 RMT= 1.74 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=0.11700000 Y=0.65300000 Z=0.09700000 MULT= 2 ISPLIT= 8 -23: X=0.88300000 Y=0.34700000 Z=0.59700000 F NPT= 781 R0=.000100000 RMT= 1.74 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=0.40100000 Y=0.45500000 Z=0.19900000 MULT= 2 ISPLIT= 8 -24: X=0.59900000 Y=0.54500000 Z=0.69900000 F NPT= 781 R0=.000100000 RMT= 1.74 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=0.30200000 Y=0.43400000 Z=0.66800000 MULT= 2 ISPLIT= 8 -25: X=0.69800000 Y=0.56600000 Z=0.16800000 F NPT= 781 R0=.000100000 RMT= 1.74 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=0.44000000 Y=0.11200000 Z=0.14500000 MULT= 2 ISPLIT= 8 -26: X=0.56000000 Y=0.88800000 Z=0.64500000 F NPT= 781 R0=.000100000 RMT= 1.74 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=0.19000000 Y=0.51900000 Z=0.33100000 MULT= 2 ISPLIT= 8 -27: X=0.81000000 Y=0.48100000 Z=0.83100000 F NPT= 781 R0=.000100000 RMT= 1.74 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=0.50300000 Y=0.05600000 Z=0.37700000 MULT= 2 ISPLIT= 8 -28: X=0.49700000 Y=0.94400000 Z=0.87700000 F NPT= 781 R0=.000100000 RMT= 1.74 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 -29: X=0.39600000 Y=0.37500000 Z=0.43800000 MULT= 2 ISPLIT= 8 -29: X=0.60400000 Y=0.62500000 Z=0.93800000 F NPT= 781 R0=.000100000 RMT= 1.74 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 -30: X=0.28800000 Y=0.05600000 Z=0.39800000 MULT= 2 ISPLIT= 8 -30: X=0.71200000 Y=0.94400000 Z=0.89800000 F NPT= 781 R0=.000100000 RMT= 1.74 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000