P LATTICE,NONEQUIV.ATOMS 9 62 Pnma MODE OF CALC=RELA unit=bohr 29.502404 13.364899 19.048439 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.50000000 Y=0.00000000 Z=0.50000000 -1: X=0.50000000 Y=0.50000000 Z=0.50000000 -1: X=0.00000000 Y=0.50000000 Z=0.00000000 Pd NPT= 781 R0=.000010000 RMT= 2.40 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00910000 Y=0.01070000 Z=0.23030000 MULT= 8 ISPLIT= 8 -2: X=0.99090000 Y=0.98930000 Z=0.76970000 -2: X=0.50910000 Y=0.01070000 Z=0.26970000 -2: X=0.49090000 Y=0.98930000 Z=0.73030000 -2: X=0.49090000 Y=0.51070000 Z=0.73030000 -2: X=0.50910000 Y=0.48930000 Z=0.26970000 -2: X=0.99090000 Y=0.51070000 Z=0.76970000 -2: X=0.00910000 Y=0.48930000 Z=0.23030000 S NPT= 781 R0=.000100000 RMT= 1.89 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.26650000 Y=0.01140000 Z=0.33300000 MULT= 8 ISPLIT= 8 -3: X=0.73350000 Y=0.98860000 Z=0.66700000 -3: X=0.76650000 Y=0.01140000 Z=0.16700000 -3: X=0.23350000 Y=0.98860000 Z=0.83300000 -3: X=0.23350000 Y=0.51140000 Z=0.83300000 -3: X=0.76650000 Y=0.48860000 Z=0.16700000 -3: X=0.73350000 Y=0.51140000 Z=0.66700000 -3: X=0.26650000 Y=0.48860000 Z=0.33300000 S NPT= 781 R0=.000100000 RMT= 1.89 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.40410000 Y=0.25000000 Z=0.52780000 MULT= 4 ISPLIT= 8 -4: X=0.59590000 Y=0.75000000 Z=0.47220000 -4: X=0.90410000 Y=0.25000000 Z=0.97220000 -4: X=0.09590000 Y=0.75000000 Z=0.02780000 S NPT= 781 R0=.000100000 RMT= 1.89 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.40890000 Y=0.25000000 Z=0.03020000 MULT= 4 ISPLIT= 8 -5: X=0.59110000 Y=0.75000000 Z=0.96980000 -5: X=0.90890000 Y=0.25000000 Z=0.46980000 -5: X=0.09110000 Y=0.75000000 Z=0.53020000 S NPT= 781 R0=.000100000 RMT= 1.89 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.44310000 Y=0.25000000 Z=0.21710000 MULT= 4 ISPLIT= 8 -6: X=0.55690000 Y=0.75000000 Z=0.78290000 -6: X=0.94310000 Y=0.25000000 Z=0.28290000 -6: X=0.05690000 Y=0.75000000 Z=0.71710000 P NPT= 781 R0=.000100000 RMT= 1.79 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -7: X=0.33160000 Y=0.25000000 Z=0.35130000 MULT= 4 ISPLIT= 8 -7: X=0.66840000 Y=0.75000000 Z=0.64870000 -7: X=0.83160000 Y=0.25000000 Z=0.14870000 -7: X=0.16840000 Y=0.75000000 Z=0.85130000 P NPT= 781 R0=.000100000 RMT= 1.79 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -8: X=0.18330000 Y=0.25000000 Z=0.08590000 MULT= 4 ISPLIT= 8 -8: X=0.81670000 Y=0.75000000 Z=0.91410000 -8: X=0.68330000 Y=0.25000000 Z=0.41410000 -8: X=0.31670000 Y=0.75000000 Z=0.58590000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -9: X=0.11940000 Y=0.25000000 Z=0.56410000 MULT= 4 ISPLIT= 8 -9: X=0.88060000 Y=0.75000000 Z=0.43590000 -9: X=0.61940000 Y=0.25000000 Z=0.93590000 -9: X=0.38060000 Y=0.75000000 Z=0.06410000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000