B LATTICE,NONEQUIV.ATOMS 14 82 I-4 MODE OF CALC=RELA unit=bohr 15.360261 15.360261 44.333542 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.50000000 Z=0.11640000 MULT= 2 ISPLIT= 8 -1: X=0.50000000 Y=0.00000000 Z=0.88360000 Ag NPT= 781 R0=.000010000 RMT= 2.44 Z: 47.00000 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=0.37003000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.00000000 Z=0.62997000 Ag NPT= 781 R0=.000010000 RMT= 2.44 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.22169000 Y=0.25066000 Z=0.28034000 MULT= 4 ISPLIT= 8 -3: X=0.25066000 Y=0.77831000 Z=0.71966000 -3: X=0.77831000 Y=0.74934000 Z=0.28034000 -3: X=0.74934000 Y=0.22169000 Z=0.71966000 I NPT= 781 R0=.000010000 RMT= 1.81 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.00000000 Z=0.15605000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.00000000 Z=0.84395000 I NPT= 781 R0=.000010000 RMT= 1.81 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.22923000 Y=0.25209000 Z=0.02834000 MULT= 4 ISPLIT= 8 -5: X=0.25209000 Y=0.77077000 Z=0.97166000 -5: X=0.77077000 Y=0.74791000 Z=0.02834000 -5: X=0.74791000 Y=0.22923000 Z=0.97166000 I NPT= 781 R0=.000010000 RMT= 1.81 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.00000000 Y=0.50000000 Z=0.59604000 MULT= 2 ISPLIT= 8 -6: X=0.50000000 Y=0.00000000 Z=0.40396000 I NPT= 781 R0=.000010000 RMT= 1.81 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.26030000 Y=0.07390000 Z=0.32391000 MULT= 4 ISPLIT= 8 -7: X=0.07390000 Y=0.73970000 Z=0.67609000 -7: X=0.73970000 Y=0.92610000 Z=0.32391000 -7: X=0.92610000 Y=0.26030000 Z=0.67609000 O NPT= 781 R0=.000100000 RMT= 1.56 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=0.00490000 Y=0.26990000 Z=0.29235000 MULT= 4 ISPLIT= 8 -8: X=0.26990000 Y=0.99510000 Z=0.70765000 -8: X=0.99510000 Y=0.73010000 Z=0.29235000 -8: X=0.73010000 Y=0.00490000 Z=0.70765000 O NPT= 781 R0=.000100000 RMT= 1.56 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=0.26150000 Y=0.41500000 Z=0.33780000 MULT= 4 ISPLIT= 8 -9: X=0.41500000 Y=0.73850000 Z=0.66220000 -9: X=0.73850000 Y=0.58500000 Z=0.33780000 -9: X=0.58500000 Y=0.26150000 Z=0.66220000 O NPT= 781 R0=.000100000 RMT= 1.56 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=0.16540000 Y=0.04780000 Z=0.20472000 MULT= 4 ISPLIT= 8 -10: X=0.04780000 Y=0.83460000 Z=0.79528000 -10: X=0.83460000 Y=0.95220000 Z=0.20472000 -10: X=0.95220000 Y=0.16540000 Z=0.79528000 O NPT= 781 R0=.000100000 RMT= 1.56 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=0.26800000 Y=0.43290000 Z=0.06994000 MULT= 4 ISPLIT= 8 -11: X=0.43290000 Y=0.73200000 Z=0.93006000 -11: X=0.73200000 Y=0.56710000 Z=0.06994000 -11: X=0.56710000 Y=0.26800000 Z=0.93006000 O NPT= 781 R0=.000100000 RMT= 1.56 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 -12: X=0.01160000 Y=0.23640000 Z=0.03976000 MULT= 4 ISPLIT= 8 -12: X=0.23640000 Y=0.98840000 Z=0.96024000 -12: X=0.98840000 Y=0.76360000 Z=0.03976000 -12: X=0.76360000 Y=0.01160000 Z=0.96024000 O NPT= 781 R0=.000100000 RMT= 1.56 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 -13: X=0.26700000 Y=0.09340000 Z=0.08807000 MULT= 4 ISPLIT= 8 -13: X=0.09340000 Y=0.73300000 Z=0.91193000 -13: X=0.73300000 Y=0.90660000 Z=0.08807000 -13: X=0.90660000 Y=0.26700000 Z=0.91193000 O NPT= 781 R0=.000100000 RMT= 1.56 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 -14: X=0.33380000 Y=0.05500000 Z=0.45138000 MULT= 4 ISPLIT= 8 -14: X=0.05500000 Y=0.66620000 Z=0.54862000 -14: X=0.66620000 Y=0.94500000 Z=0.45138000 -14: X=0.94500000 Y=0.33380000 Z=0.54862000 O NPT= 781 R0=.000100000 RMT= 1.56 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000