P LATTICE,NONEQUIV.ATOMS 8 51 Pmma MODE OF CALC=RELA unit=bohr 30.796867 7.409616 10.278220 90.000000 90.000000 90.000000 ATOM -1: X=0.57500000 Y=0.50000000 Z=0.21200000 MULT= 4 ISPLIT= 8 -1: X=0.42500000 Y=0.50000000 Z=0.78800000 -1: X=0.07500000 Y=0.50000000 Z=0.78800000 -1: X=0.92500000 Y=0.50000000 Z=0.21200000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 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=0.50000000 MULT= 2 ISPLIT= 8 -2: X=0.50000000 Y=0.00000000 Z=0.50000000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.16000000 Y=0.00000000 Z=0.04700000 MULT= 4 ISPLIT= 8 -3: X=0.84000000 Y=0.00000000 Z=0.95300000 -3: X=0.66000000 Y=0.00000000 Z=0.95300000 -3: X=0.34000000 Y=0.00000000 Z=0.04700000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.16400000 Y=0.00000000 Z=0.54900000 MULT= 4 ISPLIT= 8 -4: X=0.83600000 Y=0.00000000 Z=0.45100000 -4: X=0.66400000 Y=0.00000000 Z=0.45100000 -4: X=0.33600000 Y=0.00000000 Z=0.54900000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.25000000 Y=0.50000000 Z=0.28700000 MULT= 2 ISPLIT= 8 -5: X=0.75000000 Y=0.50000000 Z=0.71300000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -6: X=0.50000000 Y=0.00000000 Z=0.00000000 Al NPT= 781 R0=.000100000 RMT= 2.18 Z: 13.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -7: X=0.08700000 Y=0.50000000 Z=0.27200000 MULT= 4 ISPLIT= 8 -7: X=0.91300000 Y=0.50000000 Z=0.72800000 -7: X=0.58700000 Y=0.50000000 Z=0.72800000 -7: X=0.41300000 Y=0.50000000 Z=0.27200000 Al NPT= 781 R0=.000100000 RMT= 2.18 Z: 13.00000 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=0.78400000 MULT= 2 ISPLIT= 8 -8: X=0.75000000 Y=0.50000000 Z=0.21600000 Al NPT= 781 R0=.000100000 RMT= 2.18 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000