P LATTICE,NONEQUIV.ATOMS 4 62 Pnma MODE OF CALC=RELA unit=bohr 11.075685 18.655376 11.504653 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= 2.41 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=0.00080000 Y=0.25000000 Z=0.43840000 MULT= 4 ISPLIT= 8 -2: X=0.99920000 Y=0.75000000 Z=0.56160000 -2: X=0.50080000 Y=0.25000000 Z=0.06160000 -2: X=0.49920000 Y=0.75000000 Z=0.93840000 Si NPT= 781 R0=.000100000 RMT= 2.05 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=0.11240000 Y=0.25000000 Z=0.08610000 MULT= 4 ISPLIT= 8 -3: X=0.88760000 Y=0.75000000 Z=0.91390000 -3: X=0.61240000 Y=0.25000000 Z=0.41390000 -3: X=0.38760000 Y=0.75000000 Z=0.58610000 P NPT= 781 R0=.000100000 RMT= 2.05 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.11100000 Y=0.05860000 Z=0.60800000 MULT= 8 ISPLIT= 8 -4: X=0.88900000 Y=0.94140000 Z=0.39200000 -4: X=0.61100000 Y=0.05860000 Z=0.89200000 -4: X=0.38900000 Y=0.94140000 Z=0.10800000 -4: X=0.38900000 Y=0.55860000 Z=0.10800000 -4: X=0.61100000 Y=0.44140000 Z=0.89200000 -4: X=0.88900000 Y=0.55860000 Z=0.39200000 -4: X=0.11100000 Y=0.44140000 Z=0.60800000 P NPT= 781 R0=.000100000 RMT= 2.05 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000