R LATTICE,NONEQUIV.ATOMS 18 146 R3 MODE OF CALC=RELA unit=bohr 11.726129 11.726129 69.952935 90.000000 90.000000120.000000 ATOM -1: X=0.67450000 Y=0.67450000 Z=0.67450000 MULT= 1 ISPLIT= 4 Ag NPT= 781 R0=.000010000 RMT= 2.48 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=0.17210000 Y=0.17210000 Z=0.17210000 MULT= 1 ISPLIT= 4 Ag NPT= 781 R0=.000010000 RMT= 2.48 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=0.83220000 Y=0.83220000 Z=0.83220000 MULT= 1 ISPLIT= 4 Ag NPT= 781 R0=.000010000 RMT= 2.48 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 -4: X=0.32990000 Y=0.32990000 Z=0.32990000 MULT= 1 ISPLIT= 4 Ag NPT= 781 R0=.000010000 RMT= 2.48 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 -5: X=0.39180000 Y=0.11839000 Z=0.74910000 MULT= 3 ISPLIT= 8 -5: X=0.11839000 Y=0.74910000 Z=0.39180000 -5: X=0.74910000 Y=0.39180000 Z=0.11839000 Nb NPT= 781 R0=.000010000 RMT= 1.85 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=0.25340000 Y=0.61740000 Z=0.88640000 MULT= 3 ISPLIT= 8 -6: X=0.61740000 Y=0.88640000 Z=0.25340000 -6: X=0.88640000 Y=0.25340000 Z=0.61740000 Nb NPT= 781 R0=.000010000 RMT= 1.85 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=0.00470000 Y=0.00470000 Z=0.00470000 MULT= 1 ISPLIT= 4 Nb NPT= 781 R0=.000010000 RMT= 1.85 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=0.50590000 Y=0.50590000 Z=0.50590000 MULT= 1 ISPLIT= 4 Nb NPT= 781 R0=.000010000 RMT= 1.85 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=0.43280000 Y=0.23079000 Z=0.74480000 MULT= 3 ISPLIT= 8 -9: X=0.23079000 Y=0.74480000 Z=0.43280000 -9: X=0.74480000 Y=0.43280000 Z=0.23079000 O NPT= 781 R0=.000100000 RMT= 1.67 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=0.72100000 Y=0.94380000 Z=0.24420000 MULT= 3 ISPLIT= 8 -10: X=0.94380000 Y=0.24420000 Z=0.72100000 -10: X=0.24420000 Y=0.72100000 Z=0.94380000 O NPT= 781 R0=.000100000 RMT= 1.67 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=0.29010000 Y=0.05009000 Z=0.75410000 MULT= 3 ISPLIT= 8 -11: X=0.05009000 Y=0.75410000 Z=0.29010000 -11: X=0.75410000 Y=0.29010000 Z=0.05009000 O NPT= 781 R0=.000100000 RMT= 1.67 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=0.24680000 Y=0.56490000 Z=0.77870000 MULT= 3 ISPLIT= 8 -12: X=0.56490000 Y=0.77870000 Z=0.24680000 -12: X=0.77870000 Y=0.24680000 Z=0.56490000 O NPT= 781 R0=.000100000 RMT= 1.67 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=0.48300000 Y=0.75299000 Z=0.01400000 MULT= 3 ISPLIT= 8 -13: X=0.75299000 Y=0.01400000 Z=0.48300000 -13: X=0.01400000 Y=0.48300000 Z=0.75299000 O NPT= 781 R0=.000100000 RMT= 1.67 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=0.48410000 Y=0.25310000 Z=0.01910000 MULT= 3 ISPLIT= 8 -14: X=0.25310000 Y=0.01910000 Z=0.48410000 -14: X=0.01910000 Y=0.48410000 Z=0.25310000 O NPT= 781 R0=.000100000 RMT= 1.67 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 -15: X=0.59160000 Y=0.59160000 Z=0.59160000 MULT= 1 ISPLIT= 4 O NPT= 781 R0=.000100000 RMT= 1.67 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 -16: X=0.08980000 Y=0.08980000 Z=0.08980000 MULT= 1 ISPLIT= 4 O NPT= 781 R0=.000100000 RMT= 1.67 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 -17: X=0.90620000 Y=0.90620000 Z=0.90620000 MULT= 1 ISPLIT= 4 O NPT= 781 R0=.000100000 RMT= 1.67 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 -18: X=0.40470000 Y=0.40470000 Z=0.40470000 MULT= 1 ISPLIT= 4 O NPT= 781 R0=.000100000 RMT= 1.67 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000