B LATTICE,NONEQUIV.ATOMS 9 139 I4/mmm MODE OF CALC=RELA unit=bohr 25.001077 25.001077 36.594547 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.50000000 Z=0.25000000 MULT= 2 ISPLIT=-2 -1: X=0.00000000 Y=0.50000000 Z=0.75000000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.37990000 MULT= 2 ISPLIT=-2 -2: X=0.00000000 Y=0.00000000 Z=0.62010000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.21020000 Y=0.21020000 Z=0.17830000 MULT= 8 ISPLIT= 8 -3: X=0.78980000 Y=0.78980000 Z=0.82170000 -3: X=0.78980000 Y=0.21020000 Z=0.17830000 -3: X=0.21020000 Y=0.78980000 Z=0.82170000 -3: X=0.78980000 Y=0.78980000 Z=0.17830000 -3: X=0.21020000 Y=0.21020000 Z=0.82170000 -3: X=0.21020000 Y=0.78980000 Z=0.17830000 -3: X=0.78980000 Y=0.21020000 Z=0.82170000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -4: X=0.14350000 Y=0.50000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.85650000 Y=0.50000000 Z=0.00000000 -4: X=0.50000000 Y=0.14350000 Z=0.00000000 -4: X=0.50000000 Y=0.85650000 Z=0.00000000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 ATOM -5: X=0.12420000 Y=0.12420000 Z=0.00000000 MULT= 4 ISPLIT= 8 -5: X=0.87580000 Y=0.87580000 Z=0.00000000 -5: X=0.87580000 Y=0.12420000 Z=0.00000000 -5: X=0.12420000 Y=0.87580000 Z=0.00000000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -6: X=0.00000000 Y=0.25060000 Z=0.30890000 MULT= 8 ISPLIT= 8 -6: X=0.00000000 Y=0.74940000 Z=0.69110000 -6: X=0.74940000 Y=0.00000000 Z=0.30890000 -6: X=0.25060000 Y=0.00000000 Z=0.69110000 -6: X=0.00000000 Y=0.74940000 Z=0.30890000 -6: X=0.00000000 Y=0.25060000 Z=0.69110000 -6: X=0.25060000 Y=0.00000000 Z=0.30890000 -6: X=0.74940000 Y=0.00000000 Z=0.69110000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -7: X=0.00000000 Y=0.00000000 Z=0.15250000 MULT= 2 ISPLIT=-2 -7: X=0.00000000 Y=0.00000000 Z=0.84750000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.00000000 Y=0.33200000 Z=0.10320000 MULT= 8 ISPLIT= 8 -8: X=0.00000000 Y=0.66800000 Z=0.89680000 -8: X=0.66800000 Y=0.00000000 Z=0.10320000 -8: X=0.33200000 Y=0.00000000 Z=0.89680000 -8: X=0.00000000 Y=0.66800000 Z=0.10320000 -8: X=0.00000000 Y=0.33200000 Z=0.89680000 -8: X=0.33200000 Y=0.00000000 Z=0.10320000 -8: X=0.66800000 Y=0.00000000 Z=0.89680000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -9: X=0.33050000 Y=0.33050000 Z=0.00000000 MULT= 4 ISPLIT= 8 -9: X=0.66950000 Y=0.66950000 Z=0.00000000 -9: X=0.66950000 Y=0.33050000 Z=0.00000000 -9: X=0.33050000 Y=0.66950000 Z=0.00000000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000