B LATTICE,NONEQUIV.ATOMS 11 82 I-4 MODE OF CALC=RELA unit=bohr 29.479728 29.479728 7.233872 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.50000000 Z=0.25000000 MULT= 1 ISPLIT=-2 P NPT= 781 R0=.000100000 RMT= 1.47 Z: 15.00000 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=0.00000000 Z=0.00000000 MULT= 1 ISPLIT=-2 Nb NPT= 781 R0=.000010000 RMT= 1.74 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.21880000 Y=0.10940000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.10940000 Y=0.78120000 Z=0.00000000 -3: X=0.78120000 Y=0.89060000 Z=0.00000000 -3: X=0.89060000 Y=0.21880000 Z=0.00000000 Nb NPT= 781 R0=.000010000 RMT= 1.74 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.11420000 Y=0.33100000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.33100000 Y=0.88580000 Z=0.00000000 -4: X=0.88580000 Y=0.66900000 Z=0.00000000 -4: X=0.66900000 Y=0.11420000 Z=0.00000000 Nb NPT= 781 R0=.000010000 RMT= 1.74 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00000000 Y=0.00000000 Z=0.50000000 MULT= 1 ISPLIT=-2 O NPT= 781 R0=.000100000 RMT= 1.57 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=0.24880000 Y=0.39170000 Z=0.00000000 MULT= 4 ISPLIT= 8 -6: X=0.39170000 Y=0.75120000 Z=0.00000000 -6: X=0.75120000 Y=0.60830000 Z=0.00000000 -6: X=0.60830000 Y=0.24880000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.57 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 -7: X=0.11210000 Y=0.05210000 Z=0.00000000 MULT= 4 ISPLIT= 8 -7: X=0.05210000 Y=0.88790000 Z=0.00000000 -7: X=0.88790000 Y=0.94790000 Z=0.00000000 -7: X=0.94790000 Y=0.11210000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.57 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 -8: X=0.17550000 Y=0.22120000 Z=0.00000000 MULT= 4 ISPLIT= 8 -8: X=0.22120000 Y=0.82450000 Z=0.00000000 -8: X=0.82450000 Y=0.77880000 Z=0.00000000 -8: X=0.77880000 Y=0.17550000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.57 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 -9: X=0.01750000 Y=0.27290000 Z=0.00000000 MULT= 4 ISPLIT= 8 -9: X=0.27290000 Y=0.98250000 Z=0.00000000 -9: X=0.98250000 Y=0.72710000 Z=0.00000000 -9: X=0.72710000 Y=0.01750000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.57 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 -10: X=0.07220000 Y=0.45310000 Z=0.00000000 MULT= 4 ISPLIT= 8 -10: X=0.45310000 Y=0.92780000 Z=0.00000000 -10: X=0.92780000 Y=0.54690000 Z=0.00000000 -10: X=0.54690000 Y=0.07220000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.57 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 -11: X=0.35360000 Y=0.14610000 Z=0.00000000 MULT= 4 ISPLIT= 8 -11: X=0.14610000 Y=0.64640000 Z=0.00000000 -11: X=0.64640000 Y=0.85390000 Z=0.00000000 -11: X=0.85390000 Y=0.35360000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.57 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000