P LATTICE,NONEQUIV.ATOMS 30 33 Pna21 MODE OF CALC=RELA unit=bohr 27.096783 15.809449 32.531635 90.000000 90.000000 90.000000 ATOM -1: X=0.24482000 Y=0.24699000 Z=0.40710000 MULT= 4 ISPLIT= 8 -1: X=0.75518000 Y=0.75301000 Z=0.90710000 -1: X=0.25518000 Y=0.74699000 Z=0.90710000 -1: X=0.74482000 Y=0.25301000 Z=0.40710000 Xe NPT= 781 R0=.000010000 RMT= 1.74 Z: 54.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.26868000 Y=0.22995000 Z=0.68845000 MULT= 4 ISPLIT= 8 -2: X=0.73132000 Y=0.77005000 Z=0.18845000 -2: X=0.23132000 Y=0.72995000 Z=0.18845000 -2: X=0.76868000 Y=0.27005000 Z=0.68845000 Xe NPT= 781 R0=.000010000 RMT= 1.74 Z: 54.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.02241000 Y=0.00701000 Z=0.28016000 MULT= 4 ISPLIT= 8 -3: X=0.97759000 Y=0.99299000 Z=0.78016000 -3: X=0.47759000 Y=0.50701000 Z=0.78016000 -3: X=0.52241000 Y=0.49299000 Z=0.28016000 Xe NPT= 781 R0=.000010000 RMT= 1.74 Z: 54.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.48457000 Y=0.00264000 Z=0.03505000 MULT= 4 ISPLIT= 8 -4: X=0.51543000 Y=0.99736000 Z=0.53505000 -4: X=0.01543000 Y=0.50264000 Z=0.53505000 -4: X=0.98457000 Y=0.49736000 Z=0.03505000 Xe NPT= 781 R0=.000010000 RMT= 1.74 Z: 54.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.27831000 Y=0.28476000 Z=0.12519000 MULT= 4 ISPLIT= 8 -5: X=0.72169000 Y=0.71524000 Z=0.62519000 -5: X=0.22169000 Y=0.78476000 Z=0.62519000 -5: X=0.77831000 Y=0.21524000 Z=0.12519000 Xe NPT= 781 R0=.000010000 RMT= 1.74 Z: 54.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.32395000 Y=0.73530000 Z=0.41301000 MULT= 4 ISPLIT= 8 -6: X=0.67605000 Y=0.26470000 Z=0.91301000 -6: X=0.17605000 Y=0.23530000 Z=0.91301000 -6: X=0.82395000 Y=0.76470000 Z=0.41301000 Ca NPT= 781 R0=.000050000 RMT= 2.08 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=0.52060000 Y=0.50530000 Z=0.02900000 MULT= 4 ISPLIT= 8 -7: X=0.47940000 Y=0.49470000 Z=0.52900000 -7: X=0.97940000 Y=0.00530000 Z=0.52900000 -7: X=0.02060000 Y=0.99470000 Z=0.02900000 P NPT= 781 R0=.000100000 RMT= 1.35 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.00850000 Y=0.49640000 Z=0.78410000 MULT= 4 ISPLIT= 8 -8: X=0.99150000 Y=0.50360000 Z=0.28410000 -8: X=0.49150000 Y=0.99640000 Z=0.28410000 -8: X=0.50850000 Y=0.00360000 Z=0.78410000 P NPT= 781 R0=.000100000 RMT= 1.35 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.24600000 Y=0.00890000 Z=0.41660000 MULT= 4 ISPLIT= 8 -9: X=0.75400000 Y=0.99110000 Z=0.91660000 -9: X=0.25400000 Y=0.50890000 Z=0.91660000 -9: X=0.74600000 Y=0.49110000 Z=0.41660000 F NPT= 781 R0=.000100000 RMT= 1.57 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 -10: X=0.24560000 Y=0.79380000 Z=0.30200000 MULT= 4 ISPLIT= 8 -10: X=0.75440000 Y=0.20620000 Z=0.80200000 -10: X=0.25440000 Y=0.29380000 Z=0.80200000 -10: X=0.74560000 Y=0.70620000 Z=0.30200000 F NPT= 781 R0=.000100000 RMT= 1.57 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=0.39910000 Y=0.57650000 Z=0.32080000 MULT= 4 ISPLIT= 8 -11: X=0.60090000 Y=0.42350000 Z=0.82080000 -11: X=0.10090000 Y=0.07650000 Z=0.82080000 -11: X=0.89910000 Y=0.92350000 Z=0.32080000 F NPT= 781 R0=.000100000 RMT= 1.57 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=0.11120000 Y=0.39210000 Z=0.01120000 MULT= 4 ISPLIT= 8 -12: X=0.88880000 Y=0.60790000 Z=0.51120000 -12: X=0.38880000 Y=0.89210000 Z=0.51120000 -12: X=0.61120000 Y=0.10790000 Z=0.01120000 F NPT= 781 R0=.000100000 RMT= 1.57 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=0.28750000 Y=0.22840000 Z=0.01040000 MULT= 4 ISPLIT= 8 -13: X=0.71250000 Y=0.77160000 Z=0.51040000 -13: X=0.21250000 Y=0.72840000 Z=0.51040000 -13: X=0.78750000 Y=0.27160000 Z=0.01040000 F NPT= 781 R0=.000100000 RMT= 1.57 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=0.24110000 Y=0.48730000 Z=0.39930000 MULT= 4 ISPLIT= 8 -14: X=0.75890000 Y=0.51270000 Z=0.89930000 -14: X=0.25890000 Y=0.98730000 Z=0.89930000 -14: X=0.74110000 Y=0.01270000 Z=0.39930000 F NPT= 781 R0=.000100000 RMT= 1.57 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=0.28710000 Y=0.16050000 Z=0.58050000 MULT= 4 ISPLIT= 8 -15: X=0.71290000 Y=0.83950000 Z=0.08050000 -15: X=0.21290000 Y=0.66050000 Z=0.08050000 -15: X=0.78710000 Y=0.33950000 Z=0.58050000 F NPT= 781 R0=.000100000 RMT= 1.57 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=0.14230000 Y=0.08440000 Z=0.23980000 MULT= 4 ISPLIT= 8 -16: X=0.85770000 Y=0.91560000 Z=0.73980000 -16: X=0.35770000 Y=0.58440000 Z=0.73980000 -16: X=0.64230000 Y=0.41560000 Z=0.23980000 F NPT= 781 R0=.000100000 RMT= 1.57 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=0.13620000 Y=0.40490000 Z=0.55980000 MULT= 4 ISPLIT= 8 -17: X=0.86380000 Y=0.59510000 Z=0.05980000 -17: X=0.36380000 Y=0.90490000 Z=0.05980000 -17: X=0.63620000 Y=0.09510000 Z=0.55980000 F NPT= 781 R0=.000100000 RMT= 1.57 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=0.27550000 Y=0.35150000 Z=0.23340000 MULT= 4 ISPLIT= 8 -18: X=0.72450000 Y=0.64850000 Z=0.73340000 -18: X=0.22450000 Y=0.85150000 Z=0.73340000 -18: X=0.77550000 Y=0.14850000 Z=0.23340000 F NPT= 781 R0=.000100000 RMT= 1.57 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=0.13080000 Y=0.03870000 Z=0.02130000 MULT= 4 ISPLIT= 8 -19: X=0.86920000 Y=0.96130000 Z=0.52130000 -19: X=0.36920000 Y=0.53870000 Z=0.52130000 -19: X=0.63080000 Y=0.46130000 Z=0.02130000 F NPT= 781 R0=.000100000 RMT= 1.57 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=0.49600000 Y=0.62680000 Z=0.46180000 MULT= 4 ISPLIT= 8 -20: X=0.50400000 Y=0.37320000 Z=0.96180000 -20: X=0.00400000 Y=0.12680000 Z=0.96180000 -20: X=0.99600000 Y=0.87320000 Z=0.46180000 F NPT= 781 R0=.000100000 RMT= 1.57 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=0.00840000 Y=0.13020000 Z=0.09250000 MULT= 4 ISPLIT= 8 -21: X=0.99160000 Y=0.86980000 Z=0.59250000 -21: X=0.49160000 Y=0.63020000 Z=0.59250000 -21: X=0.50840000 Y=0.36980000 Z=0.09250000 F NPT= 781 R0=.000100000 RMT= 1.57 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=0.08600000 Y=0.04390000 Z=0.53120000 MULT= 4 ISPLIT= 8 -22: X=0.91400000 Y=0.95610000 Z=0.03120000 -22: X=0.41400000 Y=0.54390000 Z=0.03120000 -22: X=0.58600000 Y=0.45610000 Z=0.53120000 F NPT= 781 R0=.000100000 RMT= 1.57 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=0.46270000 Y=0.36090000 Z=0.46370000 MULT= 4 ISPLIT= 8 -23: X=0.53730000 Y=0.63910000 Z=0.96370000 -23: X=0.03730000 Y=0.86090000 Z=0.96370000 -23: X=0.96270000 Y=0.13910000 Z=0.46370000 F NPT= 781 R0=.000100000 RMT= 1.57 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=0.45720000 Y=0.36740000 Z=0.59430000 MULT= 4 ISPLIT= 8 -24: X=0.54280000 Y=0.63260000 Z=0.09430000 -24: X=0.04280000 Y=0.86740000 Z=0.09430000 -24: X=0.95720000 Y=0.13260000 Z=0.59430000 F NPT= 781 R0=.000100000 RMT= 1.57 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=0.07110000 Y=0.41530000 Z=0.85350000 MULT= 4 ISPLIT= 8 -25: X=0.92890000 Y=0.58470000 Z=0.35350000 -25: X=0.42890000 Y=0.91530000 Z=0.35350000 -25: X=0.57110000 Y=0.08470000 Z=0.85350000 F NPT= 781 R0=.000100000 RMT= 1.57 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=0.03030000 Y=0.37770000 Z=0.34520000 MULT= 4 ISPLIT= 8 -26: X=0.96970000 Y=0.62230000 Z=0.84520000 -26: X=0.46970000 Y=0.87770000 Z=0.84520000 -26: X=0.53030000 Y=0.12230000 Z=0.34520000 F NPT= 781 R0=.000100000 RMT= 1.57 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=0.41240000 Y=0.11410000 Z=0.26060000 MULT= 4 ISPLIT= 8 -27: X=0.58760000 Y=0.88590000 Z=0.76060000 -27: X=0.08760000 Y=0.61410000 Z=0.76060000 -27: X=0.91240000 Y=0.38590000 Z=0.26060000 F NPT= 781 R0=.000100000 RMT= 1.57 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=0.04400000 Y=0.36320000 Z=0.72500000 MULT= 4 ISPLIT= 8 -28: X=0.95600000 Y=0.63680000 Z=0.22500000 -28: X=0.45600000 Y=0.86320000 Z=0.22500000 -28: X=0.54400000 Y=0.13680000 Z=0.72500000 F NPT= 781 R0=.000100000 RMT= 1.57 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=0.07160000 Y=0.62790000 Z=0.31000000 MULT= 4 ISPLIT= 8 -29: X=0.92840000 Y=0.37210000 Z=0.81000000 -29: X=0.42840000 Y=0.12790000 Z=0.81000000 -29: X=0.57160000 Y=0.87210000 Z=0.31000000 F NPT= 781 R0=.000100000 RMT= 1.57 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=0.05770000 Y=0.43180000 Z=0.21900000 MULT= 4 ISPLIT= 8 -30: X=0.94230000 Y=0.56820000 Z=0.71900000 -30: X=0.44230000 Y=0.93180000 Z=0.71900000 -30: X=0.55770000 Y=0.06820000 Z=0.21900000 F NPT= 781 R0=.000100000 RMT= 1.57 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000