B LATTICE,NONEQUIV.ATOMS 2 141 I41/amd MODE OF CALC=RELA unit=bohr 8.089918 8.089918 25.983734 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.75000000 Z=0.12500000 MULT= 2 ISPLIT=15 -1: X=0.00000000 Y=0.25000000 Z=0.87500000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.25000000 Z=0.29170000 MULT= 4 ISPLIT=15 -2: X=0.00000000 Y=0.75000000 Z=0.70830000 -2: X=0.00000000 Y=0.75000000 Z=0.54170000 -2: X=0.50000000 Y=0.75000000 Z=0.95830000 Si NPT= 781 R0=.000100000 RMT= 2.00000 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000