P LATTICE,NONEQUIV.ATOMS 7 62 Pnma MODE OF CALC=RELA unit=bohr 14.218866 10.817170 13.930494 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.50000000 Y=0.00000000 Z=0.50000000 -1: X=0.50000000 Y=0.50000000 Z=0.50000000 -1: X=0.00000000 Y=0.50000000 Z=0.00000000 Al NPT= 781 R0=.000100000 RMT= 1.61 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.16110000 Y=0.25000000 Z=0.63970000 MULT= 4 ISPLIT= 8 -2: X=0.83890000 Y=0.75000000 Z=0.36030000 -2: X=0.66110000 Y=0.25000000 Z=0.86030000 -2: X=0.33890000 Y=0.75000000 Z=0.13970000 Al NPT= 781 R0=.000100000 RMT= 1.61 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 -3: X=0.33630000 Y=0.25000000 Z=0.15500000 MULT= 4 ISPLIT= 8 -3: X=0.66370000 Y=0.75000000 Z=0.84500000 -3: X=0.83630000 Y=0.25000000 Z=0.34500000 -3: X=0.16370000 Y=0.75000000 Z=0.65500000 Si NPT= 781 R0=.000100000 RMT= 1.36 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.41170000 Y=0.25000000 Z=0.36420000 MULT= 4 ISPLIT= 8 -4: X=0.58830000 Y=0.75000000 Z=0.63580000 -4: X=0.91170000 Y=0.25000000 Z=0.13580000 -4: X=0.08830000 Y=0.75000000 Z=0.86420000 O NPT= 781 R0=.000100000 RMT= 1.58 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 -5: X=0.55890000 Y=0.25000000 Z=0.64500000 MULT= 4 ISPLIT= 8 -5: X=0.44110000 Y=0.75000000 Z=0.35500000 -5: X=0.05890000 Y=0.25000000 Z=0.85500000 -5: X=0.94110000 Y=0.75000000 Z=0.14500000 O NPT= 781 R0=.000100000 RMT= 1.58 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 -6: X=0.00330000 Y=0.25000000 Z=0.47230000 MULT= 4 ISPLIT= 8 -6: X=0.99670000 Y=0.75000000 Z=0.52770000 -6: X=0.50330000 Y=0.25000000 Z=0.02770000 -6: X=0.49670000 Y=0.75000000 Z=0.97230000 O NPT= 781 R0=.000100000 RMT= 1.58 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=0.21670000 Y=0.01480000 Z=0.12850000 MULT= 8 ISPLIT= 8 -7: X=0.78330000 Y=0.98520000 Z=0.87150000 -7: X=0.71670000 Y=0.01480000 Z=0.37150000 -7: X=0.28330000 Y=0.98520000 Z=0.62850000 -7: X=0.28330000 Y=0.51480000 Z=0.62850000 -7: X=0.71670000 Y=0.48520000 Z=0.37150000 -7: X=0.78330000 Y=0.51480000 Z=0.87150000 -7: X=0.21670000 Y=0.48520000 Z=0.12850000 O NPT= 781 R0=.000100000 RMT= 1.58 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000