B LATTICE,NONEQUIV.ATOMS 21 44 Imm2 MODE OF CALC=RELA unit=bohr 10.060902116.114222 14.150269 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.45000000 MULT= 1 ISPLIT= 8 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 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=0.50000000 Z=0.25400000 MULT= 1 ISPLIT= 8 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 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=0.36260000 Z=0.46500000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.63740000 Z=0.46500000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.45640000 Z=0.87400000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.54360000 Z=0.87400000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -5: X=0.00000000 Y=0.18250000 Z=0.90600000 MULT= 2 ISPLIT= 8 -5: X=0.00000000 Y=0.81750000 Z=0.90600000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -6: X=0.00000000 Y=0.27590000 Z=0.47200000 MULT= 2 ISPLIT= 8 -6: X=0.00000000 Y=0.72410000 Z=0.47200000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 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=0.08290000 Z=0.38900000 MULT= 2 ISPLIT= 8 -7: X=0.00000000 Y=0.91710000 Z=0.38900000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -8: X=0.00000000 Y=0.14670000 Z=0.28400000 MULT= 2 ISPLIT= 8 -8: X=0.00000000 Y=0.85330000 Z=0.28400000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -9: X=0.00000000 Y=0.44010000 Z=0.32000000 MULT= 2 ISPLIT= 8 -9: X=0.00000000 Y=0.55990000 Z=0.32000000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -10: X=0.00000000 Y=0.38320000 Z=0.01400000 MULT= 2 ISPLIT= 8 -10: X=0.00000000 Y=0.61680000 Z=0.01400000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -11: X=0.00000000 Y=0.26200000 Z=0.00000000 MULT= 2 ISPLIT= 8 -11: X=0.00000000 Y=0.73800000 Z=0.00000000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -12: X=0.00000000 Y=0.03000000 Z=0.04200000 MULT= 2 ISPLIT= 8 -12: X=0.00000000 Y=0.97000000 Z=0.04200000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -13: X=0.00000000 Y=0.20580000 Z=0.32400000 MULT= 2 ISPLIT= 8 -13: X=0.00000000 Y=0.79420000 Z=0.32400000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -14: X=0.00000000 Y=0.09660000 Z=0.91700000 MULT= 2 ISPLIT= 8 -14: X=0.00000000 Y=0.90340000 Z=0.91700000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -15: X=0.00000000 Y=0.32400000 Z=0.07900000 MULT= 2 ISPLIT= 8 -15: X=0.00000000 Y=0.67600000 Z=0.07900000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -16: X=0.00000000 Y=0.50000000 Z=0.67800000 MULT= 1 ISPLIT= 8 Ga NPT= 781 R0=.000050000 RMT= 2.50000 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.00000000 Y=0.13950000 Z=0.69300000 MULT= 2 ISPLIT= 8 -17: X=0.00000000 Y=0.86050000 Z=0.69300000 Ga NPT= 781 R0=.000050000 RMT= 2.50000 Z: 31.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -18: X=0.00000000 Y=0.40920000 Z=0.66200000 MULT= 2 ISPLIT= 8 -18: X=0.00000000 Y=0.59080000 Z=0.66200000 Ga NPT= 781 R0=.000050000 RMT= 2.50000 Z: 31.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -19: X=0.00000000 Y=0.22710000 Z=0.70700000 MULT= 2 ISPLIT= 8 -19: X=0.00000000 Y=0.77290000 Z=0.70700000 Ga NPT= 781 R0=.000050000 RMT= 2.50000 Z: 31.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -20: X=0.00000000 Y=0.04400000 Z=0.64200000 MULT= 2 ISPLIT= 8 -20: X=0.00000000 Y=0.95600000 Z=0.64200000 Ga NPT= 781 R0=.000050000 RMT= 2.50000 Z: 31.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -21: X=0.00000000 Y=0.31960000 Z=0.67700000 MULT= 2 ISPLIT= 8 -21: X=0.00000000 Y=0.68040000 Z=0.67700000 Ga NPT= 781 R0=.000050000 RMT= 2.50000 Z: 31.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000