P LATTICE,NONEQUIV.ATOMS 6 62 Pnma MODE OF CALC=RELA unit=bohr 15.775434 14.624591 8.239206 90.000000 90.000000 90.000000 ATOM -1: X=0.13230000 Y=0.07917000 Z=0.41150000 MULT= 8 ISPLIT= 8 -1: X=0.86770000 Y=0.92083000 Z=0.58850000 -1: X=0.63230000 Y=0.07917000 Z=0.08850000 -1: X=0.36770000 Y=0.92083000 Z=0.91150000 -1: X=0.36770000 Y=0.57917000 Z=0.91150000 -1: X=0.63230000 Y=0.42083000 Z=0.08850000 -1: X=0.86770000 Y=0.57917000 Z=0.58850000 -1: X=0.13230000 Y=0.42083000 Z=0.41150000 Al NPT= 781 R0=.000100000 RMT= 1.59 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=0.44310000 Y=0.25000000 Z=0.58510000 MULT= 4 ISPLIT= 8 -2: X=0.55690000 Y=0.75000000 Z=0.41490000 -2: X=0.94310000 Y=0.25000000 Z=0.91490000 -2: X=0.05690000 Y=0.75000000 Z=0.08510000 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 -3: X=0.01630000 Y=0.25000000 Z=0.24630000 MULT= 4 ISPLIT= 8 -3: X=0.98370000 Y=0.75000000 Z=0.75370000 -3: X=0.51630000 Y=0.25000000 Z=0.25370000 -3: X=0.48370000 Y=0.75000000 Z=0.74630000 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 -4: X=0.25330000 Y=0.25000000 Z=0.57570000 MULT= 4 ISPLIT= 8 -4: X=0.74670000 Y=0.75000000 Z=0.42430000 -4: X=0.75330000 Y=0.25000000 Z=0.92430000 -4: X=0.24670000 Y=0.75000000 Z=0.07570000 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=0.00020000 Y=0.58160000 Z=0.26510000 MULT= 8 ISPLIT= 8 -5: X=0.99980000 Y=0.41840000 Z=0.73490000 -5: X=0.50020000 Y=0.58160000 Z=0.23490000 -5: X=0.49980000 Y=0.41840000 Z=0.76510000 -5: X=0.49980000 Y=0.08160000 Z=0.76510000 -5: X=0.50020000 Y=0.91840000 Z=0.23490000 -5: X=0.99980000 Y=0.08160000 Z=0.73490000 -5: X=0.00020000 Y=0.91840000 Z=0.26510000 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 ATOM -6: X=0.25160000 Y=0.08090000 Z=0.08100000 MULT= 8 ISPLIT= 8 -6: X=0.74840000 Y=0.91910000 Z=0.91900000 -6: X=0.75160000 Y=0.08090000 Z=0.41900000 -6: X=0.24840000 Y=0.91910000 Z=0.58100000 -6: X=0.24840000 Y=0.58090000 Z=0.58100000 -6: X=0.75160000 Y=0.41910000 Z=0.41900000 -6: X=0.74840000 Y=0.58090000 Z=0.91900000 -6: X=0.25160000 Y=0.41910000 Z=0.08100000 F NPT= 781 R0=.000100000 RMT= 1.67 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000