P LATTICE,NONEQUIV.ATOMS 13 62 Pnma MODE OF CALC=RELA unit=bohr 31.851334 8.737527 29.528861 90.000000 90.000000 90.000000 ATOM -1: X=0.64111000 Y=0.25000000 Z=0.61883000 MULT= 4 ISPLIT=15 -1: X=0.35889000 Y=0.75000000 Z=0.38117000 -1: X=0.14111000 Y=0.25000000 Z=0.88117000 -1: X=0.85889000 Y=0.75000000 Z=0.11883000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.35075000 Y=0.25000000 Z=0.01722000 MULT= 4 ISPLIT=15 -2: X=0.64925000 Y=0.75000000 Z=0.98278000 -2: X=0.85075000 Y=0.25000000 Z=0.48278000 -2: X=0.14925000 Y=0.75000000 Z=0.51722000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.38454000 Y=0.25000000 Z=0.75112000 MULT= 4 ISPLIT=15 -3: X=0.61546000 Y=0.75000000 Z=0.24888000 -3: X=0.88454000 Y=0.25000000 Z=0.74888000 -3: X=0.11546000 Y=0.75000000 Z=0.25112000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.01132000 Y=0.25000000 Z=0.12143000 MULT= 4 ISPLIT=15 -4: X=0.98868000 Y=0.75000000 Z=0.87857000 -4: X=0.51132000 Y=0.25000000 Z=0.37857000 -4: X=0.48868000 Y=0.75000000 Z=0.62143000 Pd NPT= 781 R0=.000010000 RMT= 2.00000 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 -5: X=0.04709000 Y=0.25000000 Z=0.40042000 MULT= 4 ISPLIT=15 -5: X=0.95291000 Y=0.75000000 Z=0.59958000 -5: X=0.54709000 Y=0.25000000 Z=0.09958000 -5: X=0.45291000 Y=0.75000000 Z=0.90042000 Pd NPT= 781 R0=.000010000 RMT= 2.00000 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 -6: X=0.28251000 Y=0.25000000 Z=0.23286000 MULT= 4 ISPLIT=15 -6: X=0.71749000 Y=0.75000000 Z=0.76714000 -6: X=0.78251000 Y=0.25000000 Z=0.26714000 -6: X=0.21749000 Y=0.75000000 Z=0.73286000 Pd NPT= 781 R0=.000010000 RMT= 2.00000 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 -7: X=0.29116000 Y=0.25000000 Z=0.52638000 MULT= 4 ISPLIT=15 -7: X=0.70884000 Y=0.75000000 Z=0.47362000 -7: X=0.79116000 Y=0.25000000 Z=0.97362000 -7: X=0.20884000 Y=0.75000000 Z=0.02638000 Pd NPT= 781 R0=.000010000 RMT= 2.00000 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 -8: X=0.02582000 Y=0.25000000 Z=0.58287000 MULT= 4 ISPLIT=15 -8: X=0.97418000 Y=0.75000000 Z=0.41713000 -8: X=0.52582000 Y=0.25000000 Z=0.91713000 -8: X=0.47418000 Y=0.75000000 Z=0.08287000 Sn NPT= 781 R0=.000010000 RMT= 2.00000 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.17087000 Y=0.25000000 Z=0.10540000 MULT= 4 ISPLIT=15 -9: X=0.82913000 Y=0.75000000 Z=0.89460000 -9: X=0.67087000 Y=0.25000000 Z=0.39460000 -9: X=0.32913000 Y=0.75000000 Z=0.60540000 Sn NPT= 781 R0=.000010000 RMT= 2.00000 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.18900000 Y=0.25000000 Z=0.66359000 MULT= 4 ISPLIT=15 -10: X=0.81100000 Y=0.75000000 Z=0.33641000 -10: X=0.68900000 Y=0.25000000 Z=0.83641000 -10: X=0.31100000 Y=0.75000000 Z=0.16359000 Sn NPT= 781 R0=.000010000 RMT= 2.00000 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.20642000 Y=0.25000000 Z=0.37921000 MULT= 4 ISPLIT=15 -11: X=0.79358000 Y=0.75000000 Z=0.62079000 -11: X=0.70642000 Y=0.25000000 Z=0.12079000 -11: X=0.29358000 Y=0.75000000 Z=0.87921000 Sn NPT= 781 R0=.000010000 RMT= 2.00000 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.44295000 Y=0.25000000 Z=0.23025000 MULT= 4 ISPLIT=15 -12: X=0.55705000 Y=0.75000000 Z=0.76975000 -12: X=0.94295000 Y=0.25000000 Z=0.26975000 -12: X=0.05705000 Y=0.75000000 Z=0.73025000 Sn NPT= 781 R0=.000010000 RMT= 2.00000 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.44761000 Y=0.25000000 Z=0.53806000 MULT= 4 ISPLIT=15 -13: X=0.55239000 Y=0.75000000 Z=0.46194000 -13: X=0.94761000 Y=0.25000000 Z=0.96194000 -13: X=0.05239000 Y=0.75000000 Z=0.03806000 Sn NPT= 781 R0=.000010000 RMT= 2.00000 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000