H LATTICE,NONEQUIV.ATOMS 23 143 P3 MODE OF CALC=RELA unit=bohr 19.329820 19.329820 20.150906 90.000000 90.000000120.000000 ATOM -1: X=0.33333333 Y=0.66666667 Z=0.66540000 MULT= 1 ISPLIT= 4 Pb NPT= 781 R0=.000005000 RMT= 2.27 Z: 82.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.33333333 Y=0.66666667 Z=0.34190000 MULT= 1 ISPLIT= 4 Pb NPT= 781 R0=.000005000 RMT= 2.27 Z: 82.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.66666667 Y=0.33333333 Z=0.67590000 MULT= 1 ISPLIT= 4 Pb NPT= 781 R0=.000005000 RMT= 2.27 Z: 82.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.66666667 Y=0.33333333 Z=0.32850000 MULT= 1 ISPLIT= 4 Pb NPT= 781 R0=.000005000 RMT= 2.27 Z: 82.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.33333333 Y=0.66666667 Z=0.00300000 MULT= 1 ISPLIT= 4 Pb NPT= 781 R0=.000005000 RMT= 2.27 Z: 82.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.66666667 Y=0.33333333 Z=0.00480000 MULT= 1 ISPLIT= 4 Pb NPT= 781 R0=.000005000 RMT= 2.27 Z: 82.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.27000000 Y=0.27140000 Z=0.82290000 MULT= 3 ISPLIT= 8 -7: X=0.72860000 Y=0.99860000 Z=0.82290000 -7: X=0.00140000 Y=0.73000000 Z=0.82290000 Pb NPT= 781 R0=.000005000 RMT= 2.27 Z: 82.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.25690000 Y=0.25320000 Z=0.18900000 MULT= 3 ISPLIT= 8 -8: X=0.74680000 Y=0.00370000 Z=0.18900000 -8: X=0.99630000 Y=0.74310000 Z=0.18900000 Pb NPT= 781 R0=.000005000 RMT= 2.27 Z: 82.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.00610000 Y=0.25730000 Z=0.48890000 MULT= 3 ISPLIT= 8 -9: X=0.74270000 Y=0.74880000 Z=0.48890000 -9: X=0.25120000 Y=0.99390000 Z=0.48890000 Pb NPT= 781 R0=.000005000 RMT= 2.27 Z: 82.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.01950000 Y=0.39600000 Z=0.85780000 MULT= 3 ISPLIT= 8 -10: X=0.60400000 Y=0.62350000 Z=0.85780000 -10: X=0.37650000 Y=0.98050000 Z=0.85780000 Ge NPT= 781 R0=.000050000 RMT= 1.67 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.00420000 Y=0.38590000 Z=0.16200000 MULT= 3 ISPLIT= 8 -11: X=0.61410000 Y=0.61830000 Z=0.16200000 -11: X=0.38170000 Y=0.99580000 Z=0.16200000 Ge NPT= 781 R0=.000050000 RMT= 1.67 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.39440000 Y=0.38690000 Z=0.50300000 MULT= 3 ISPLIT= 8 -12: X=0.61310000 Y=0.00750000 Z=0.50300000 -12: X=0.99250000 Y=0.60560000 Z=0.50300000 Ge NPT= 781 R0=.000050000 RMT= 1.67 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.09590000 Y=0.32180000 Z=0.74440000 MULT= 3 ISPLIT= 8 -13: X=0.67820000 Y=0.77410000 Z=0.74440000 -13: X=0.22590000 Y=0.90410000 Z=0.74440000 O NPT= 781 R0=.000100000 RMT= 1.52 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=0.08800000 Y=0.32970000 Z=0.27000000 MULT= 3 ISPLIT= 8 -14: X=0.67030000 Y=0.75830000 Z=0.27000000 -14: X=0.24170000 Y=0.91200000 Z=0.27000000 O NPT= 781 R0=.000100000 RMT= 1.52 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=0.12290000 Y=0.59630000 Z=0.84690000 MULT= 3 ISPLIT= 8 -15: X=0.40370000 Y=0.52660000 Z=0.84690000 -15: X=0.47340000 Y=0.87710000 Z=0.84690000 O NPT= 781 R0=.000100000 RMT= 1.52 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=0.08420000 Y=0.58500000 Z=0.16420000 MULT= 3 ISPLIT= 8 -16: X=0.41500000 Y=0.49920000 Z=0.16420000 -16: X=0.50080000 Y=0.91580000 Z=0.16420000 O NPT= 781 R0=.000100000 RMT= 1.52 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=0.49820000 Y=0.17100000 Z=0.83750000 MULT= 3 ISPLIT= 8 -17: X=0.82900000 Y=0.32720000 Z=0.83750000 -17: X=0.67280000 Y=0.50180000 Z=0.83750000 O NPT= 781 R0=.000100000 RMT= 1.52 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=0.47940000 Y=0.19040000 Z=0.16680000 MULT= 3 ISPLIT= 8 -18: X=0.80960000 Y=0.28900000 Z=0.16680000 -18: X=0.71100000 Y=0.52060000 Z=0.16680000 O NPT= 781 R0=.000100000 RMT= 1.52 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 -19: X=0.06660000 Y=0.35510000 Z=0.01140000 MULT= 3 ISPLIT= 8 -19: X=0.64490000 Y=0.71150000 Z=0.01140000 -19: X=0.28850000 Y=0.93340000 Z=0.01140000 O NPT= 781 R0=.000100000 RMT= 1.52 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 -20: X=0.29500000 Y=0.48400000 Z=0.50090000 MULT= 3 ISPLIT= 8 -20: X=0.51600000 Y=0.81100000 Z=0.50090000 -20: X=0.18900000 Y=0.70500000 Z=0.50090000 O NPT= 781 R0=.000100000 RMT= 1.52 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 -21: X=0.49640000 Y=0.08230000 Z=0.46830000 MULT= 3 ISPLIT= 8 -21: X=0.91770000 Y=0.41410000 Z=0.46830000 -21: X=0.58590000 Y=0.50360000 Z=0.46830000 O NPT= 781 R0=.000100000 RMT= 1.52 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 -22: X=0.37290000 Y=0.28790000 Z=0.63870000 MULT= 3 ISPLIT= 8 -22: X=0.71210000 Y=0.08500000 Z=0.63870000 -22: X=0.91500000 Y=0.62710000 Z=0.63870000 O NPT= 781 R0=.000100000 RMT= 1.52 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 -23: X=0.31850000 Y=0.24200000 Z=0.38540000 MULT= 3 ISPLIT= 8 -23: X=0.75800000 Y=0.07650000 Z=0.38540000 -23: X=0.92350000 Y=0.68150000 Z=0.38540000 O NPT= 781 R0=.000100000 RMT= 1.52 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000