P LATTICE,NONEQUIV.ATOMS 14 51 Pmma MODE OF CALC=RELA unit=bohr 31.435594 7.490874 16.795886 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.00000000 Z=0.68740000 MULT= 2 ISPLIT= 8 -1: X=0.75000000 Y=0.00000000 Z=0.31260000 Nb NPT= 781 R0=.000010000 RMT= 1.84 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 -2: X=0.13050000 Y=0.00000000 Z=0.39730000 MULT= 4 ISPLIT= 8 -2: X=0.86950000 Y=0.00000000 Z=0.60270000 -2: X=0.63050000 Y=0.00000000 Z=0.60270000 -2: X=0.36950000 Y=0.00000000 Z=0.39730000 Nb NPT= 781 R0=.000010000 RMT= 1.84 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=0.55930000 Y=0.00000000 Z=0.18540000 MULT= 4 ISPLIT= 8 -3: X=0.44070000 Y=0.00000000 Z=0.81460000 -3: X=0.05930000 Y=0.00000000 Z=0.81460000 -3: X=0.94070000 Y=0.00000000 Z=0.18540000 Nb NPT= 781 R0=.000010000 RMT= 1.84 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=0.25000000 Y=0.00000000 Z=0.05780000 MULT= 2 ISPLIT= 8 -4: X=0.75000000 Y=0.00000000 Z=0.94220000 Nb NPT= 781 R0=.000010000 RMT= 1.84 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=0.00000000 Z=0.45820000 MULT= 2 ISPLIT= 8 -5: X=0.75000000 Y=0.00000000 Z=0.54180000 O NPT= 781 R0=.000100000 RMT= 1.67 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 -6: X=0.13090000 Y=0.00000000 Z=0.61490000 MULT= 4 ISPLIT= 8 -6: X=0.86910000 Y=0.00000000 Z=0.38510000 -6: X=0.63090000 Y=0.00000000 Z=0.38510000 -6: X=0.36910000 Y=0.00000000 Z=0.61490000 O NPT= 781 R0=.000100000 RMT= 1.67 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -7: X=0.67440000 Y=0.00000000 Z=0.11770000 MULT= 4 ISPLIT= 8 -7: X=0.32560000 Y=0.00000000 Z=0.88230000 -7: X=0.17440000 Y=0.00000000 Z=0.88230000 -7: X=0.82560000 Y=0.00000000 Z=0.11770000 O NPT= 781 R0=.000100000 RMT= 1.67 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -8: X=0.25000000 Y=0.50000000 Z=0.69220000 MULT= 2 ISPLIT= 8 -8: X=0.75000000 Y=0.50000000 Z=0.30780000 F NPT= 781 R0=.000100000 RMT= 1.82 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 -9: X=0.16360000 Y=0.00000000 Z=0.19630000 MULT= 4 ISPLIT= 8 -9: X=0.83640000 Y=0.00000000 Z=0.80370000 -9: X=0.66360000 Y=0.00000000 Z=0.80370000 -9: X=0.33640000 Y=0.00000000 Z=0.19630000 O NPT= 781 R0=.000100000 RMT= 1.67 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -10: X=0.02060000 Y=0.00000000 Z=0.33860000 MULT= 4 ISPLIT= 8 -10: X=0.97940000 Y=0.00000000 Z=0.66140000 -10: X=0.52060000 Y=0.00000000 Z=0.66140000 -10: X=0.47940000 Y=0.00000000 Z=0.33860000 O NPT= 781 R0=.000100000 RMT= 1.67 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -11: X=0.12860000 Y=0.50000000 Z=0.39980000 MULT= 4 ISPLIT= 8 -11: X=0.87140000 Y=0.50000000 Z=0.60020000 -11: X=0.62860000 Y=0.50000000 Z=0.60020000 -11: X=0.37140000 Y=0.50000000 Z=0.39980000 O NPT= 781 R0=.000100000 RMT= 1.67 Z: 8.00000 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 O NPT= 781 R0=.000100000 RMT= 1.67 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -13: X=0.55830000 Y=0.50000000 Z=0.18300000 MULT= 4 ISPLIT= 8 -13: X=0.44170000 Y=0.50000000 Z=0.81700000 -13: X=0.05830000 Y=0.50000000 Z=0.81700000 -13: X=0.94170000 Y=0.50000000 Z=0.18300000 O NPT= 781 R0=.000100000 RMT= 1.67 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -14: X=0.25000000 Y=0.50000000 Z=0.05240000 MULT= 2 ISPLIT= 8 -14: X=0.75000000 Y=0.50000000 Z=0.94760000 O NPT= 781 R0=.000100000 RMT= 1.67 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000