CXZ LATTICE,NONEQUIV.ATOMS 16 15 B2/b MODE OF CALC=RELA unit=bohr 23.290875 58.846072 18.451286 90.000000 90.000000 89.150000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.07830000 MULT= 2 ISPLIT=15 -1: X=0.00000000 Y=0.75000000 Z=0.92170000 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 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= 2 ISPLIT=15 -2: X=0.00000000 Y=0.50000000 Z=0.00000000 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.52499000 Y=0.15845000 Z=0.21371000 MULT= 4 ISPLIT=15 -3: X=0.47501000 Y=0.84155000 Z=0.78629000 -3: X=0.47501000 Y=0.34155000 Z=0.21371000 -3: X=0.52499000 Y=0.65845000 Z=0.78629000 Te NPT= 781 R0=.000010000 RMT= 2.00000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.67084000 Y=0.31245000 Z=0.11078000 MULT= 4 ISPLIT=15 -4: X=0.32916000 Y=0.68755000 Z=0.88922000 -4: X=0.32916000 Y=0.18755000 Z=0.11078000 -4: X=0.67084000 Y=0.81245000 Z=0.88922000 Te NPT= 781 R0=.000010000 RMT= 2.00000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.82756000 Y=0.14008000 Z=0.37789000 MULT= 4 ISPLIT=15 -5: X=0.17244000 Y=0.85992000 Z=0.62211000 -5: X=0.17244000 Y=0.35992000 Z=0.37789000 -5: X=0.82756000 Y=0.64008000 Z=0.62211000 Te NPT= 781 R0=.000010000 RMT= 2.00000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.69424000 Y=0.43427000 Z=0.02253000 MULT= 4 ISPLIT=15 -6: X=0.30576000 Y=0.56573000 Z=0.97747000 -6: X=0.30576000 Y=0.06573000 Z=0.02253000 -6: X=0.69424000 Y=0.93427000 Z=0.97747000 Te NPT= 781 R0=.000010000 RMT= 2.00000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.52105000 Y=0.06375000 Z=0.09975000 MULT= 4 ISPLIT=15 -7: X=0.47895000 Y=0.93625000 Z=0.90025000 -7: X=0.47895000 Y=0.43625000 Z=0.09975000 -7: X=0.52105000 Y=0.56375000 Z=0.90025000 Te NPT= 781 R0=.000010000 RMT= 2.00000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.88475000 Y=0.41779000 Z=0.35879000 MULT= 4 ISPLIT=15 -8: X=0.11525000 Y=0.58221000 Z=0.64121000 -8: X=0.11525000 Y=0.08221000 Z=0.35879000 -8: X=0.88475000 Y=0.91779000 Z=0.64121000 Te NPT= 781 R0=.000010000 RMT= 2.00000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.78444000 Y=0.61947000 Z=0.00871000 MULT= 4 ISPLIT=15 -9: X=0.21556000 Y=0.38053000 Z=0.99129000 -9: X=0.21556000 Y=0.88053000 Z=0.00871000 -9: X=0.78444000 Y=0.11947000 Z=0.99129000 Te NPT= 781 R0=.000010000 RMT= 2.00000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.64804000 Y=0.18914000 Z=0.00871000 MULT= 4 ISPLIT=15 -10: X=0.35196000 Y=0.81086000 Z=0.99129000 -10: X=0.35196000 Y=0.31086000 Z=0.00871000 -10: X=0.64804000 Y=0.68914000 Z=0.99129000 Te NPT= 781 R0=.000010000 RMT= 2.00000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.86700000 Y=0.24024000 Z=0.24470000 MULT= 4 ISPLIT=15 -11: X=0.13300000 Y=0.75976000 Z=0.75530000 -11: X=0.13300000 Y=0.25976000 Z=0.24470000 -11: X=0.86700000 Y=0.74024000 Z=0.75530000 Cl NPT= 781 R0=.000100000 RMT= 2.00000 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.63190000 Y=0.25561000 Z=0.40500000 MULT= 4 ISPLIT=15 -12: X=0.36810000 Y=0.74439000 Z=0.59500000 -12: X=0.36810000 Y=0.24439000 Z=0.40500000 -12: X=0.63190000 Y=0.75561000 Z=0.59500000 Cl NPT= 781 R0=.000100000 RMT= 2.00000 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.97010000 Y=0.32467000 Z=0.08050000 MULT= 4 ISPLIT=15 -13: X=0.02990000 Y=0.67533000 Z=0.91950000 -13: X=0.02990000 Y=0.17533000 Z=0.08050000 -13: X=0.97010000 Y=0.82467000 Z=0.91950000 Cl NPT= 781 R0=.000100000 RMT= 2.00000 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.55780000 Y=0.07139000 Z=0.47210000 MULT= 4 ISPLIT=15 -14: X=0.44220000 Y=0.92861000 Z=0.52790000 -14: X=0.44220000 Y=0.42861000 Z=0.47210000 -14: X=0.55780000 Y=0.57139000 Z=0.52790000 Cl NPT= 781 R0=.000100000 RMT= 2.00000 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.86050000 Y=0.51437000 Z=0.15710000 MULT= 4 ISPLIT=15 -15: X=0.13950000 Y=0.48563000 Z=0.84290000 -15: X=0.13950000 Y=0.98563000 Z=0.15710000 -15: X=0.86050000 Y=0.01437000 Z=0.84290000 Cl NPT= 781 R0=.000100000 RMT= 2.00000 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.88760000 Y=0.02323000 Z=0.17860000 MULT= 4 ISPLIT=15 -16: X=0.11240000 Y=0.97677000 Z=0.82140000 -16: X=0.11240000 Y=0.47677000 Z=0.17860000 -16: X=0.88760000 Y=0.52323000 Z=0.82140000 Cl NPT= 781 R0=.000100000 RMT= 2.00000 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000