P LATTICE,NONEQUIV.ATOMS 17 51 Pmma MODE OF CALC=RELA unit=bohr 34.164359 6.472312 26.187825 90.000000 90.000000 90.000000 ATOM -1: X=0.06160000 Y=0.00000000 Z=0.34370000 MULT= 4 ISPLIT= 8 -1: X=0.93840000 Y=0.00000000 Z=0.65630000 -1: X=0.56160000 Y=0.00000000 Z=0.65630000 -1: X=0.43840000 Y=0.00000000 Z=0.34370000 Nb NPT= 781 R0=.000010000 RMT= 2.50000 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=0.12160000 Y=0.00000000 Z=0.57040000 MULT= 4 ISPLIT= 8 -2: X=0.87840000 Y=0.00000000 Z=0.42960000 -2: X=0.62160000 Y=0.00000000 Z=0.42960000 -2: X=0.37840000 Y=0.00000000 Z=0.57040000 Nb NPT= 781 R0=.000010000 RMT= 2.50000 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=0.00160000 Y=0.50000000 Z=0.16280000 MULT= 4 ISPLIT= 8 -3: X=0.99840000 Y=0.50000000 Z=0.83720000 -3: X=0.50160000 Y=0.50000000 Z=0.83720000 -3: X=0.49840000 Y=0.50000000 Z=0.16280000 Nb NPT= 781 R0=.000010000 RMT= 2.50000 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=0.13750000 Y=0.50000000 Z=0.00440000 MULT= 4 ISPLIT= 8 -4: X=0.86250000 Y=0.50000000 Z=0.99560000 -4: X=0.63750000 Y=0.50000000 Z=0.99560000 -4: X=0.36250000 Y=0.50000000 Z=0.00440000 Nb NPT= 781 R0=.000010000 RMT= 2.50000 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=0.16610000 Y=0.50000000 Z=0.24130000 MULT= 4 ISPLIT= 8 -5: X=0.83390000 Y=0.50000000 Z=0.75870000 -5: X=0.66610000 Y=0.50000000 Z=0.75870000 -5: X=0.33390000 Y=0.50000000 Z=0.24130000 Nb NPT= 781 R0=.000010000 RMT= 2.50000 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=0.66210000 Y=0.50000000 Z=0.23920000 MULT= 4 ISPLIT= 8 -6: X=0.33790000 Y=0.50000000 Z=0.76080000 -6: X=0.16210000 Y=0.50000000 Z=0.76080000 -6: X=0.83790000 Y=0.50000000 Z=0.23920000 Nb NPT= 781 R0=.000010000 RMT= 2.50000 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=0.25000000 Y=0.00000000 Z=0.10980000 MULT= 2 ISPLIT= 8 -7: X=0.75000000 Y=0.00000000 Z=0.89020000 Nb NPT= 781 R0=.000010000 RMT= 2.50000 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 -8: X=0.25000000 Y=0.00000000 Z=0.38780000 MULT= 2 ISPLIT= 8 -8: X=0.75000000 Y=0.00000000 Z=0.61220000 Nb NPT= 781 R0=.000010000 RMT= 2.50000 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 -9: X=0.25000000 Y=0.00000000 Z=0.88980000 MULT= 2 ISPLIT= 8 -9: X=0.75000000 Y=0.00000000 Z=0.11020000 Nb NPT= 781 R0=.000010000 RMT= 2.50000 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 -10: X=0.25000000 Y=0.50000000 Z=0.56120000 MULT= 2 ISPLIT= 8 -10: X=0.75000000 Y=0.50000000 Z=0.43880000 Nb NPT= 781 R0=.000010000 RMT= 2.50000 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 -11: X=0.00000000 Y=0.50000000 Z=0.50000000 MULT= 2 ISPLIT= 8 -11: X=0.50000000 Y=0.50000000 Z=0.50000000 Nb NPT= 781 R0=.000010000 RMT= 2.50000 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 -12: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -12: X=0.50000000 Y=0.00000000 Z=0.00000000 Nb NPT= 781 R0=.000010000 RMT= 2.50000 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 -13: X=0.10490000 Y=0.00000000 Z=0.13780000 MULT= 4 ISPLIT= 8 -13: X=0.89510000 Y=0.00000000 Z=0.86220000 -13: X=0.60490000 Y=0.00000000 Z=0.86220000 -13: X=0.39510000 Y=0.00000000 Z=0.13780000 P NPT= 781 R0=.000100000 RMT= 2.05 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -14: X=0.60370000 Y=0.00000000 Z=0.12820000 MULT= 4 ISPLIT= 8 -14: X=0.39630000 Y=0.00000000 Z=0.87180000 -14: X=0.10370000 Y=0.00000000 Z=0.87180000 -14: X=0.89630000 Y=0.00000000 Z=0.12820000 P NPT= 781 R0=.000100000 RMT= 2.05 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -15: X=0.14420000 Y=0.50000000 Z=0.43040000 MULT= 4 ISPLIT= 8 -15: X=0.85580000 Y=0.50000000 Z=0.56960000 -15: X=0.64420000 Y=0.50000000 Z=0.56960000 -15: X=0.35580000 Y=0.50000000 Z=0.43040000 P NPT= 781 R0=.000100000 RMT= 2.05 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -16: X=0.54630000 Y=0.50000000 Z=0.32750000 MULT= 4 ISPLIT= 8 -16: X=0.45370000 Y=0.50000000 Z=0.67250000 -16: X=0.04630000 Y=0.50000000 Z=0.67250000 -16: X=0.95370000 Y=0.50000000 Z=0.32750000 P NPT= 781 R0=.000100000 RMT= 2.05 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -17: X=0.25000000 Y=0.00000000 Z=0.68910000 MULT= 2 ISPLIT= 8 -17: X=0.75000000 Y=0.00000000 Z=0.31090000 P NPT= 781 R0=.000100000 RMT= 2.05 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000