CXZ LATTICE,NONEQUIV.ATOMS 12 12 B2/m MODE OF CALC=RELA unit=bohr 28.251973 26.168550 6.500280 90.000000 90.000000 75.257000 ATOM -1: X=0.00000000 Y=0.50000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Nb NPT= 781 R0=.000010000 RMT= 2.50000 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 -2: X=0.00000000 Y=0.00000000 Z=0.50000000 MULT= 1 ISPLIT= 8 Nb NPT= 781 R0=.000010000 RMT= 2.50000 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=0.56874000 Y=0.32675000 Z=0.00000000 MULT= 2 ISPLIT= 8 -3: X=0.43126000 Y=0.67325000 Z=0.00000000 Nb NPT= 781 R0=.000010000 RMT= 2.50000 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=0.19530000 Y=0.18812000 Z=0.00000000 MULT= 2 ISPLIT= 8 -4: X=0.80470000 Y=0.81188000 Z=0.00000000 Nb NPT= 781 R0=.000010000 RMT= 2.50000 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=0.79019000 Y=0.30030000 Z=0.00000000 MULT= 2 ISPLIT= 8 -5: X=0.20981000 Y=0.69970000 Z=0.00000000 Nb NPT= 781 R0=.000010000 RMT= 2.50000 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 -6: X=0.66240000 Y=0.52775000 Z=0.00000000 MULT= 2 ISPLIT= 8 -6: X=0.33760000 Y=0.47225000 Z=0.00000000 Nb NPT= 781 R0=.000010000 RMT= 2.50000 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 -7: X=0.99678000 Y=0.16537000 Z=0.00000000 MULT= 2 ISPLIT= 8 -7: X=0.00322000 Y=0.83463000 Z=0.00000000 Nb NPT= 781 R0=.000010000 RMT= 2.50000 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 -8: X=0.82498000 Y=0.04042000 Z=0.00000000 MULT= 2 ISPLIT= 8 -8: X=0.17502000 Y=0.95958000 Z=0.00000000 Nb NPT= 781 R0=.000010000 RMT= 2.50000 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 -9: X=0.82597000 Y=0.61243000 Z=0.00000000 MULT= 2 ISPLIT= 8 -9: X=0.17403000 Y=0.38757000 Z=0.00000000 P NPT= 781 R0=.000100000 RMT= 2.07 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 -10: X=0.62640000 Y=0.10229000 Z=0.00000000 MULT= 2 ISPLIT= 8 -10: X=0.37360000 Y=0.89771000 Z=0.00000000 P NPT= 781 R0=.000100000 RMT= 2.07 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 -11: X=0.36956000 Y=0.16429000 Z=0.00000000 MULT= 2 ISPLIT= 8 -11: X=0.63044000 Y=0.83571000 Z=0.00000000 P NPT= 781 R0=.000100000 RMT= 2.07 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 -12: X=0.93645000 Y=0.34915000 Z=0.00000000 MULT= 2 ISPLIT= 8 -12: X=0.06355000 Y=0.65085000 Z=0.00000000 P NPT= 781 R0=.000100000 RMT= 2.07 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000