P LATTICE,NONEQUIV.ATOMS 10 62 Pnma MODE OF CALC=RELA unit=bohr 26.435379 7.016553 35.205598 90.000000 90.000000 90.000000 ATOM -1: X=0.24331000 Y=0.25000000 Z=0.66688000 MULT= 4 ISPLIT= 8 -1: X=0.75669000 Y=0.75000000 Z=0.33312000 -1: X=0.74331000 Y=0.25000000 Z=0.83312000 -1: X=0.25669000 Y=0.75000000 Z=0.16688000 Ta NPT= 781 R0=.000005000 RMT= 2.50000 Z: 73.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.24896000 Y=0.25000000 Z=0.41706000 MULT= 4 ISPLIT= 8 -2: X=0.75104000 Y=0.75000000 Z=0.58294000 -2: X=0.74896000 Y=0.25000000 Z=0.08294000 -2: X=0.25104000 Y=0.75000000 Z=0.91706000 Ta NPT= 781 R0=.000005000 RMT= 2.50000 Z: 73.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.23114000 Y=0.25000000 Z=0.04197000 MULT= 4 ISPLIT= 8 -3: X=0.76886000 Y=0.75000000 Z=0.95803000 -3: X=0.73114000 Y=0.25000000 Z=0.45803000 -3: X=0.26886000 Y=0.75000000 Z=0.54197000 Pd NPT= 781 R0=.000010000 RMT= 2.46 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.17834000 Y=0.25000000 Z=0.81157000 MULT= 4 ISPLIT= 8 -4: X=0.82166000 Y=0.75000000 Z=0.18843000 -4: X=0.67834000 Y=0.25000000 Z=0.68843000 -4: X=0.32166000 Y=0.75000000 Z=0.31157000 Pd NPT= 781 R0=.000010000 RMT= 2.46 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.19150000 Y=0.25000000 Z=0.27237000 MULT= 4 ISPLIT= 8 -5: X=0.80850000 Y=0.75000000 Z=0.72763000 -5: X=0.69150000 Y=0.25000000 Z=0.22763000 -5: X=0.30850000 Y=0.75000000 Z=0.77237000 Pd NPT= 781 R0=.000010000 RMT= 2.46 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.10531000 Y=0.25000000 Z=0.14634000 MULT= 4 ISPLIT= 8 -6: X=0.89469000 Y=0.75000000 Z=0.85366000 -6: X=0.60531000 Y=0.25000000 Z=0.35366000 -6: X=0.39469000 Y=0.75000000 Z=0.64634000 Te NPT= 781 R0=.000010000 RMT= 2.46 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -7: X=0.13219000 Y=0.25000000 Z=0.54062000 MULT= 4 ISPLIT= 8 -7: X=0.86781000 Y=0.75000000 Z=0.45938000 -7: X=0.63219000 Y=0.25000000 Z=0.95938000 -7: X=0.36781000 Y=0.75000000 Z=0.04062000 Te NPT= 781 R0=.000010000 RMT= 2.46 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -8: X=0.59986000 Y=0.25000000 Z=0.55880000 MULT= 4 ISPLIT= 8 -8: X=0.40014000 Y=0.75000000 Z=0.44120000 -8: X=0.09986000 Y=0.25000000 Z=0.94120000 -8: X=0.90014000 Y=0.75000000 Z=0.05880000 Te NPT= 781 R0=.000010000 RMT= 2.46 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -9: X=0.39436000 Y=0.25000000 Z=0.22022000 MULT= 4 ISPLIT= 8 -9: X=0.60564000 Y=0.75000000 Z=0.77978000 -9: X=0.89436000 Y=0.25000000 Z=0.27978000 -9: X=0.10564000 Y=0.75000000 Z=0.72022000 Te NPT= 781 R0=.000010000 RMT= 2.46 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -10: X=0.38684000 Y=0.25000000 Z=0.86102000 MULT= 4 ISPLIT= 8 -10: X=0.61316000 Y=0.75000000 Z=0.13898000 -10: X=0.88684000 Y=0.25000000 Z=0.63898000 -10: X=0.11316000 Y=0.75000000 Z=0.36102000 Te NPT= 781 R0=.000010000 RMT= 2.46 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000