P LATTICE,NONEQUIV.ATOMS 17 51 Pmma MODE OF CALC=RELA unit=bohr 34.945950 6.626514 26.767782 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.50000000 Z=0.50000000 MULT= 2 ISPLIT= 8 -1: X=0.50000000 Y=0.50000000 Z=0.50000000 Nb NPT= 781 R0=.000010000 RMT= 2.33 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=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.50000000 Y=0.00000000 Z=0.00000000 Nb NPT= 781 R0=.000010000 RMT= 2.33 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=0.25000000 Y=0.50000000 Z=0.61098000 MULT= 2 ISPLIT= 8 -3: X=0.75000000 Y=0.50000000 Z=0.38902000 Nb NPT= 781 R0=.000010000 RMT= 2.33 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 -4: X=0.25000000 Y=0.50000000 Z=0.87392000 MULT= 2 ISPLIT= 8 -4: X=0.75000000 Y=0.50000000 Z=0.12608000 Nb NPT= 781 R0=.000010000 RMT= 2.33 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 -5: X=0.25000000 Y=0.50000000 Z=0.39162000 MULT= 2 ISPLIT= 8 -5: X=0.75000000 Y=0.50000000 Z=0.60838000 Nb NPT= 781 R0=.000010000 RMT= 2.33 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 -6: X=0.25000000 Y=0.00000000 Z=0.05690000 MULT= 2 ISPLIT= 8 -6: X=0.75000000 Y=0.00000000 Z=0.94310000 Nb NPT= 781 R0=.000010000 RMT= 2.33 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 -7: X=0.56305000 Y=0.50000000 Z=0.15858000 MULT= 4 ISPLIT= 8 -7: X=0.43695000 Y=0.50000000 Z=0.84142000 -7: X=0.06305000 Y=0.50000000 Z=0.84142000 -7: X=0.93695000 Y=0.50000000 Z=0.15858000 Nb NPT= 781 R0=.000010000 RMT= 2.33 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=0.12102000 Y=0.50000000 Z=0.06665000 MULT= 4 ISPLIT= 8 -8: X=0.87898000 Y=0.50000000 Z=0.93335000 -8: X=0.62102000 Y=0.50000000 Z=0.93335000 -8: X=0.37898000 Y=0.50000000 Z=0.06665000 Nb NPT= 781 R0=.000010000 RMT= 2.33 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=0.00106000 Y=0.00000000 Z=0.34011000 MULT= 4 ISPLIT= 8 -9: X=0.99894000 Y=0.00000000 Z=0.65989000 -9: X=0.50106000 Y=0.00000000 Z=0.65989000 -9: X=0.49894000 Y=0.00000000 Z=0.34011000 Nb NPT= 781 R0=.000010000 RMT= 2.33 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=0.14460000 Y=0.00000000 Z=0.50082000 MULT= 4 ISPLIT= 8 -10: X=0.85540000 Y=0.00000000 Z=0.49918000 -10: X=0.64460000 Y=0.00000000 Z=0.49918000 -10: X=0.35540000 Y=0.00000000 Z=0.50082000 Nb NPT= 781 R0=.000010000 RMT= 2.33 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=0.66892000 Y=0.00000000 Z=0.26143000 MULT= 4 ISPLIT= 8 -11: X=0.33108000 Y=0.00000000 Z=0.73857000 -11: X=0.16892000 Y=0.00000000 Z=0.73857000 -11: X=0.83108000 Y=0.00000000 Z=0.26143000 Nb NPT= 781 R0=.000010000 RMT= 2.33 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=0.16301000 Y=0.00000000 Z=0.26080000 MULT= 4 ISPLIT= 8 -12: X=0.83699000 Y=0.00000000 Z=0.73920000 -12: X=0.66301000 Y=0.00000000 Z=0.73920000 -12: X=0.33699000 Y=0.00000000 Z=0.26080000 Nb NPT= 781 R0=.000010000 RMT= 2.33 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=0.25000000 Y=0.50000000 Z=0.18610000 MULT= 2 ISPLIT= 8 -13: X=0.75000000 Y=0.50000000 Z=0.81390000 As NPT= 781 R0=.000050000 RMT= 2.33 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.10310000 Y=0.50000000 Z=0.63163000 MULT= 4 ISPLIT= 8 -14: X=0.89690000 Y=0.50000000 Z=0.36837000 -14: X=0.60310000 Y=0.50000000 Z=0.36837000 -14: X=0.39690000 Y=0.50000000 Z=0.63163000 As NPT= 781 R0=.000050000 RMT= 2.33 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=0.10166000 Y=0.50000000 Z=0.36954000 MULT= 4 ISPLIT= 8 -15: X=0.89834000 Y=0.50000000 Z=0.63046000 -15: X=0.60166000 Y=0.50000000 Z=0.63046000 -15: X=0.39834000 Y=0.50000000 Z=0.36954000 As NPT= 781 R0=.000050000 RMT= 2.33 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=0.64293000 Y=0.00000000 Z=0.06973000 MULT= 4 ISPLIT= 8 -16: X=0.35707000 Y=0.00000000 Z=0.93027000 -16: X=0.14293000 Y=0.00000000 Z=0.93027000 -16: X=0.85707000 Y=0.00000000 Z=0.06973000 As NPT= 781 R0=.000050000 RMT= 2.33 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 -17: X=0.04409000 Y=0.00000000 Z=0.17388000 MULT= 4 ISPLIT= 8 -17: X=0.95591000 Y=0.00000000 Z=0.82612000 -17: X=0.54409000 Y=0.00000000 Z=0.82612000 -17: X=0.45591000 Y=0.00000000 Z=0.17388000 As NPT= 781 R0=.000050000 RMT= 2.33 Z: 33.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000