P LATTICE,NONEQUIV.ATOMS 16 62 Pnma MODE OF CALC=RELA unit=bohr 49.265349 6.651458 22.274013 90.000000 90.000000 90.000000 ATOM -1: X=0.39700000 Y=0.25000000 Z=0.06800000 MULT= 4 ISPLIT= 8 -1: X=0.60300000 Y=0.75000000 Z=0.93200000 -1: X=0.89700000 Y=0.25000000 Z=0.43200000 -1: X=0.10300000 Y=0.75000000 Z=0.56800000 Nb NPT= 781 R0=.000010000 RMT= 2.35 Z: 41.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.37600000 Y=0.25000000 Z=0.78900000 MULT= 4 ISPLIT= 8 -2: X=0.62400000 Y=0.75000000 Z=0.21100000 -2: X=0.87600000 Y=0.25000000 Z=0.71100000 -2: X=0.12400000 Y=0.75000000 Z=0.28900000 Nb NPT= 781 R0=.000010000 RMT= 2.35 Z: 41.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.36300000 Y=0.25000000 Z=0.35200000 MULT= 4 ISPLIT= 8 -3: X=0.63700000 Y=0.75000000 Z=0.64800000 -3: X=0.86300000 Y=0.25000000 Z=0.14800000 -3: X=0.13700000 Y=0.75000000 Z=0.85200000 Nb NPT= 781 R0=.000010000 RMT= 2.35 Z: 41.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.27500000 Y=0.25000000 Z=0.11900000 MULT= 4 ISPLIT= 8 -4: X=0.72500000 Y=0.75000000 Z=0.88100000 -4: X=0.77500000 Y=0.25000000 Z=0.38100000 -4: X=0.22500000 Y=0.75000000 Z=0.61900000 Nb NPT= 781 R0=.000010000 RMT= 2.35 Z: 41.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.23900000 Y=0.25000000 Z=0.84500000 MULT= 4 ISPLIT= 8 -5: X=0.76100000 Y=0.75000000 Z=0.15500000 -5: X=0.73900000 Y=0.25000000 Z=0.65500000 -5: X=0.26100000 Y=0.75000000 Z=0.34500000 Nb NPT= 781 R0=.000010000 RMT= 2.35 Z: 41.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.17700000 Y=0.25000000 Z=0.46000000 MULT= 4 ISPLIT= 8 -6: X=0.82300000 Y=0.75000000 Z=0.54000000 -6: X=0.67700000 Y=0.25000000 Z=0.04000000 -6: X=0.32300000 Y=0.75000000 Z=0.96000000 Nb NPT= 781 R0=.000010000 RMT= 2.35 Z: 41.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -7: X=0.15100000 Y=0.25000000 Z=0.05600000 MULT= 4 ISPLIT= 8 -7: X=0.84900000 Y=0.75000000 Z=0.94400000 -7: X=0.65100000 Y=0.25000000 Z=0.44400000 -7: X=0.34900000 Y=0.75000000 Z=0.55600000 Nb NPT= 781 R0=.000010000 RMT= 2.35 Z: 41.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -8: X=0.04600000 Y=0.25000000 Z=0.19700000 MULT= 4 ISPLIT= 8 -8: X=0.95400000 Y=0.75000000 Z=0.80300000 -8: X=0.54600000 Y=0.25000000 Z=0.30300000 -8: X=0.45400000 Y=0.75000000 Z=0.69700000 Nb NPT= 781 R0=.000010000 RMT= 2.35 Z: 41.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -9: X=0.53300000 Y=0.25000000 Z=0.58400000 MULT= 4 ISPLIT= 8 -9: X=0.46700000 Y=0.75000000 Z=0.41600000 -9: X=0.03300000 Y=0.25000000 Z=0.91600000 -9: X=0.96700000 Y=0.75000000 Z=0.08400000 Nb NPT= 781 R0=.000010000 RMT= 2.35 Z: 41.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -10: X=0.00200000 Y=0.25000000 Z=0.60600000 MULT= 4 ISPLIT= 8 -10: X=0.99800000 Y=0.75000000 Z=0.39400000 -10: X=0.50200000 Y=0.25000000 Z=0.89400000 -10: X=0.49800000 Y=0.75000000 Z=0.10600000 Nb NPT= 781 R0=.000010000 RMT= 2.35 Z: 41.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -11: X=0.45200000 Y=0.25000000 Z=0.24900000 MULT= 4 ISPLIT= 8 -11: X=0.54800000 Y=0.75000000 Z=0.75100000 -11: X=0.95200000 Y=0.25000000 Z=0.25100000 -11: X=0.04800000 Y=0.75000000 Z=0.74900000 As NPT= 781 R0=.000050000 RMT= 2.35 Z: 33.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -12: X=0.42400000 Y=0.25000000 Z=0.55300000 MULT= 4 ISPLIT= 8 -12: X=0.57600000 Y=0.75000000 Z=0.44700000 -12: X=0.92400000 Y=0.25000000 Z=0.94700000 -12: X=0.07600000 Y=0.75000000 Z=0.05300000 As NPT= 781 R0=.000050000 RMT= 2.35 Z: 33.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -13: X=0.28000000 Y=0.25000000 Z=0.50300000 MULT= 4 ISPLIT= 8 -13: X=0.72000000 Y=0.75000000 Z=0.49700000 -13: X=0.78000000 Y=0.25000000 Z=0.99700000 -13: X=0.22000000 Y=0.75000000 Z=0.00300000 As NPT= 781 R0=.000050000 RMT= 2.35 Z: 33.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -14: X=0.19800000 Y=0.25000000 Z=0.24600000 MULT= 4 ISPLIT= 8 -14: X=0.80200000 Y=0.75000000 Z=0.75400000 -14: X=0.69800000 Y=0.25000000 Z=0.25400000 -14: X=0.30200000 Y=0.75000000 Z=0.74600000 As NPT= 781 R0=.000050000 RMT= 2.35 Z: 33.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -15: X=0.15700000 Y=0.25000000 Z=0.69300000 MULT= 4 ISPLIT= 8 -15: X=0.84300000 Y=0.75000000 Z=0.30700000 -15: X=0.65700000 Y=0.25000000 Z=0.80700000 -15: X=0.34300000 Y=0.75000000 Z=0.19300000 As NPT= 781 R0=.000050000 RMT= 2.35 Z: 33.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -16: X=0.07200000 Y=0.25000000 Z=0.41900000 MULT= 4 ISPLIT= 8 -16: X=0.92800000 Y=0.75000000 Z=0.58100000 -16: X=0.57200000 Y=0.25000000 Z=0.08100000 -16: X=0.42800000 Y=0.75000000 Z=0.91900000 As NPT= 781 R0=.000050000 RMT= 2.35 Z: 33.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000