P LATTICE,NONEQUIV.ATOMS 9 62 Pnma MODE OF CALC=RELA unit=bohr 38.185696 7.250123 20.286210 90.000000 90.000000 90.000000 ATOM -1: X=0.23547000 Y=0.25000000 Z=0.45428000 MULT= 4 ISPLIT= 8 -1: X=0.76453000 Y=0.75000000 Z=0.54572000 -1: X=0.73547000 Y=0.25000000 Z=0.04572000 -1: X=0.26453000 Y=0.75000000 Z=0.95428000 Te NPT= 781 R0=.000010000 RMT= 2.50000 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 -2: X=0.12511000 Y=0.25000000 Z=0.76517000 MULT= 4 ISPLIT= 8 -2: X=0.87489000 Y=0.75000000 Z=0.23483000 -2: X=0.62511000 Y=0.25000000 Z=0.73483000 -2: X=0.37489000 Y=0.75000000 Z=0.26517000 Te NPT= 781 R0=.000010000 RMT= 2.50000 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 -3: X=0.42377000 Y=0.25000000 Z=0.63382000 MULT= 4 ISPLIT= 8 -3: X=0.57623000 Y=0.75000000 Z=0.36618000 -3: X=0.92377000 Y=0.25000000 Z=0.86618000 -3: X=0.07623000 Y=0.75000000 Z=0.13382000 Pd NPT= 781 R0=.000010000 RMT= 2.50000 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=0.10897000 Y=0.25000000 Z=0.31070000 MULT= 4 ISPLIT= 8 -4: X=0.89103000 Y=0.75000000 Z=0.68930000 -4: X=0.60897000 Y=0.25000000 Z=0.18930000 -4: X=0.39103000 Y=0.75000000 Z=0.81070000 Sc NPT= 781 R0=.000050000 RMT= 2.50000 Z: 21.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.15889000 Y=0.25000000 Z=0.02800000 MULT= 4 ISPLIT= 8 -5: X=0.84111000 Y=0.75000000 Z=0.97200000 -5: X=0.65889000 Y=0.25000000 Z=0.47200000 -5: X=0.34111000 Y=0.75000000 Z=0.52800000 Sc NPT= 781 R0=.000050000 RMT= 2.50000 Z: 21.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.26840000 Y=0.25000000 Z=0.73670000 MULT= 4 ISPLIT= 8 -6: X=0.73160000 Y=0.75000000 Z=0.26330000 -6: X=0.76840000 Y=0.25000000 Z=0.76330000 -6: X=0.23160000 Y=0.75000000 Z=0.23670000 Sc NPT= 781 R0=.000050000 RMT= 2.50000 Z: 21.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -7: X=0.47355000 Y=0.25000000 Z=0.38000000 MULT= 4 ISPLIT= 8 -7: X=0.52645000 Y=0.75000000 Z=0.62000000 -7: X=0.97355000 Y=0.25000000 Z=0.12000000 -7: X=0.02645000 Y=0.75000000 Z=0.88000000 Sc NPT= 781 R0=.000050000 RMT= 2.50000 Z: 21.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -8: X=0.36265000 Y=0.25000000 Z=0.05770000 MULT= 4 ISPLIT= 8 -8: X=0.63735000 Y=0.75000000 Z=0.94230000 -8: X=0.86265000 Y=0.25000000 Z=0.44230000 -8: X=0.13735000 Y=0.75000000 Z=0.55770000 Sc NPT= 781 R0=.000050000 RMT= 2.50000 Z: 21.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -9: X=0.00487000 Y=0.25000000 Z=0.61170000 MULT= 4 ISPLIT= 8 -9: X=0.99513000 Y=0.75000000 Z=0.38830000 -9: X=0.50487000 Y=0.25000000 Z=0.88830000 -9: X=0.49513000 Y=0.75000000 Z=0.11170000 Sc NPT= 781 R0=.000050000 RMT= 2.50000 Z: 21.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000