B LATTICE,NONEQUIV.ATOMS 4 140 I4/mcm MODE OF CALC=RELA unit=bohr 15.231193 15.231193 26.456166 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=15 -1: X=0.00000000 Y=0.00000000 Z=0.50000000 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=0.17500000 Y=0.67500000 Z=0.14500000 MULT= 8 ISPLIT=15 -2: X=0.82500000 Y=0.32500000 Z=0.85500000 -2: X=0.32500000 Y=0.17500000 Z=0.14500000 -2: X=0.67500000 Y=0.82500000 Z=0.85500000 -2: X=0.82500000 Y=0.32500000 Z=0.14500000 -2: X=0.17500000 Y=0.67500000 Z=0.85500000 -2: X=0.67500000 Y=0.82500000 Z=0.14500000 -2: X=0.32500000 Y=0.17500000 Z=0.85500000 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 -3: X=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT=15 -3: X=0.00000000 Y=0.00000000 Z=0.75000000 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 ATOM -4: X=0.62000000 Y=0.12000000 Z=0.00000000 MULT= 4 ISPLIT=15 -4: X=0.38000000 Y=0.88000000 Z=0.00000000 -4: X=0.88000000 Y=0.62000000 Z=0.00000000 -4: X=0.12000000 Y=0.38000000 Z=0.00000000 Ge NPT= 781 R0=.000050000 RMT= 2.00000 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000