P LATTICE,NONEQUIV.ATOMS 42 4 P21 MODE OF CALC=RELA unit=bohr 19.809999 13.878149 25.806100 90.000000 90.000000102.040000 ATOM -1: X=0.05005000 Y=0.91918000 Z=0.06281000 MULT= 2 ISPLIT= 8 -1: X=0.94995000 Y=0.08082000 Z=0.56281000 Ca NPT= 781 R0=.000050000 RMT= 2.16 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=0.29898000 Y=0.41169000 Z=0.57489000 MULT= 2 ISPLIT= 8 -2: X=0.70102000 Y=0.58831000 Z=0.07489000 Ca NPT= 781 R0=.000050000 RMT= 2.16 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=0.38591000 Y=0.25616000 Z=0.06653000 MULT= 2 ISPLIT= 8 -3: X=0.61409000 Y=0.74384000 Z=0.56653000 Ca NPT= 781 R0=.000050000 RMT= 2.16 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=0.04982000 Y=0.41216000 Z=0.12110000 MULT= 2 ISPLIT= 8 -4: X=0.95018000 Y=0.58784000 Z=0.62110000 Ca NPT= 781 R0=.000050000 RMT= 2.16 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=0.35698000 Y=0.74576000 Z=0.12971000 MULT= 2 ISPLIT= 8 -5: X=0.64302000 Y=0.25424000 Z=0.62971000 Ca NPT= 781 R0=.000050000 RMT= 2.16 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=0.69661000 Y=0.08076000 Z=0.13341000 MULT= 2 ISPLIT= 8 -6: X=0.30339000 Y=0.91924000 Z=0.63341000 Ca NPT= 781 R0=.000050000 RMT= 2.16 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=0.08020000 Y=0.37680000 Z=0.40404000 MULT= 2 ISPLIT= 8 -7: X=0.91980000 Y=0.62320000 Z=0.90404000 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 -8: X=0.19120000 Y=0.04740000 Z=0.40720000 MULT= 2 ISPLIT= 8 -8: X=0.80880000 Y=0.95260000 Z=0.90720000 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 -9: X=0.05570000 Y=0.71320000 Z=0.29507000 MULT= 2 ISPLIT= 8 -9: X=0.94430000 Y=0.28680000 Z=0.79507000 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=0.32850000 Y=0.37860000 Z=0.29672000 MULT= 2 ISPLIT= 8 -10: X=0.67150000 Y=0.62140000 Z=0.79672000 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=0.58250000 Y=0.38240000 Z=0.40139000 MULT= 2 ISPLIT= 8 -11: X=0.41750000 Y=0.61760000 Z=0.90139000 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=0.19680000 Y=0.28850000 Z=0.89621000 MULT= 2 ISPLIT= 8 -12: X=0.80320000 Y=0.71150000 Z=0.39621000 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=0.83260000 Y=0.37720000 Z=0.29300000 MULT= 2 ISPLIT= 8 -13: X=0.16740000 Y=0.62280000 Z=0.79300000 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 -14: X=0.69180000 Y=0.04760000 Z=0.40280000 MULT= 2 ISPLIT= 8 -14: X=0.30820000 Y=0.95240000 Z=0.90280000 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 -15: X=0.30090000 Y=0.71040000 Z=0.40499000 MULT= 2 ISPLIT= 8 -15: X=0.69910000 Y=0.28960000 Z=0.90499000 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 -16: X=0.43920000 Y=0.04770000 Z=0.29380000 MULT= 2 ISPLIT= 8 -16: X=0.56080000 Y=0.95230000 Z=0.79380000 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 -17: X=0.94400000 Y=0.04610000 Z=0.28920000 MULT= 2 ISPLIT= 8 -17: X=0.05600000 Y=0.95390000 Z=0.78920000 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 -18: X=0.54820000 Y=0.71170000 Z=0.29493000 MULT= 2 ISPLIT= 8 -18: X=0.45180000 Y=0.28830000 Z=0.79493000 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 -19: X=0.47240000 Y=0.07770000 Z=0.17870000 MULT= 2 ISPLIT= 8 -19: X=0.52760000 Y=0.92230000 Z=0.67870000 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=0.80220000 Y=0.39720000 Z=0.17800000 MULT= 2 ISPLIT= 8 -20: X=0.19780000 Y=0.60280000 Z=0.67800000 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=0.04160000 Y=0.39770000 Z=0.51540000 MULT= 2 ISPLIT= 8 -21: X=0.95840000 Y=0.60230000 Z=0.01540000 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=0.97970000 Y=0.10340000 Z=0.17800000 MULT= 2 ISPLIT= 8 -22: X=0.02030000 Y=0.89660000 Z=0.67800000 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=0.14640000 Y=0.24200000 Z=0.00690000 MULT= 2 ISPLIT= 8 -23: X=0.85360000 Y=0.75800000 Z=0.50690000 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=0.22650000 Y=0.10340000 Z=0.51950000 MULT= 2 ISPLIT= 8 -24: X=0.77350000 Y=0.89660000 Z=0.01950000 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=0.45170000 Y=0.57370000 Z=0.01210000 MULT= 2 ISPLIT= 8 -25: X=0.54830000 Y=0.42630000 Z=0.51210000 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=0.73110000 Y=0.08160000 Z=0.51650000 MULT= 2 ISPLIT= 8 -26: X=0.26890000 Y=0.91840000 Z=0.01650000 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=0.28850000 Y=0.42380000 Z=0.18620000 MULT= 2 ISPLIT= 8 -27: X=0.71150000 Y=0.57620000 Z=0.68620000 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 -28: X=0.12250000 Y=0.73670000 Z=0.18800000 MULT= 2 ISPLIT= 8 -28: X=0.87750000 Y=0.26330000 Z=0.68800000 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=0.40270000 Y=0.24100000 Z=0.68540000 MULT= 2 ISPLIT= 8 -29: X=0.59730000 Y=0.75900000 Z=0.18540000 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=0.63050000 Y=0.26380000 Z=0.01140000 MULT= 2 ISPLIT= 8 -30: X=0.36950000 Y=0.73620000 Z=0.51140000 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 -31: X=0.31180000 Y=0.14540000 Z=0.32360000 MULT= 2 ISPLIT= 8 -31: X=0.68820000 Y=0.85460000 Z=0.82360000 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 -32: X=0.05500000 Y=0.13840000 Z=0.37780000 MULT= 2 ISPLIT= 8 -32: X=0.94500000 Y=0.86160000 Z=0.87780000 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 -33: X=0.33750000 Y=0.19450000 Z=0.88540000 MULT= 2 ISPLIT= 8 -33: X=0.66250000 Y=0.80550000 Z=0.38540000 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 -34: X=0.74540000 Y=0.47950000 Z=0.37110000 MULT= 2 ISPLIT= 8 -34: X=0.25460000 Y=0.52050000 Z=0.87110000 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 -35: X=0.08310000 Y=0.19030000 Z=0.80870000 MULT= 2 ISPLIT= 8 -35: X=0.91690000 Y=0.80970000 Z=0.30870000 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 -36: X=0.16340000 Y=0.80530000 Z=0.39160000 MULT= 2 ISPLIT= 8 -36: X=0.83660000 Y=0.19470000 Z=0.89160000 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 -37: X=0.24440000 Y=0.47560000 Z=0.38210000 MULT= 2 ISPLIT= 8 -37: X=0.75560000 Y=0.52440000 Z=0.88210000 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 -38: X=0.00370000 Y=0.52600000 Z=0.81260000 MULT= 2 ISPLIT= 8 -38: X=0.99630000 Y=0.47400000 Z=0.31260000 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 -39: X=0.56050000 Y=0.14570000 Z=0.37350000 MULT= 2 ISPLIT= 8 -39: X=0.43950000 Y=0.85430000 Z=0.87350000 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 -40: X=0.81170000 Y=0.14110000 Z=0.31750000 MULT= 2 ISPLIT= 8 -40: X=0.18830000 Y=0.85890000 Z=0.81750000 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 -41: X=0.40980000 Y=0.80930000 Z=0.31470000 MULT= 2 ISPLIT= 8 -41: X=0.59020000 Y=0.19070000 Z=0.81470000 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 -42: X=0.49240000 Y=0.47650000 Z=0.31330000 MULT= 2 ISPLIT= 8 -42: X=0.50760000 Y=0.52350000 Z=0.81330000 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