P LATTICE,NONEQUIV.ATOMS 10 62 Pnma MODE OF CALC=RELA unit=bohr 26.456166 11.883165 21.667600 90.000000 90.000000 90.000000 ATOM -1: X=0.25949000 Y=0.25000000 Z=0.53767000 MULT= 4 ISPLIT= 8 -1: X=0.74051000 Y=0.75000000 Z=0.46233000 -1: X=0.75949000 Y=0.25000000 Z=0.96233000 -1: X=0.24051000 Y=0.75000000 Z=0.03767000 Te NPT= 781 R0=.000010000 RMT= 1.84 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=0.07672000 Y=0.25000000 Z=0.21584000 MULT= 4 ISPLIT= 8 -2: X=0.92328000 Y=0.75000000 Z=0.78416000 -2: X=0.57672000 Y=0.25000000 Z=0.28416000 -2: X=0.42328000 Y=0.75000000 Z=0.71584000 Te NPT= 781 R0=.000010000 RMT= 1.84 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=0.09969000 Y=0.25000000 Z=0.83810000 MULT= 4 ISPLIT= 8 -3: X=0.90031000 Y=0.75000000 Z=0.16190000 -3: X=0.59969000 Y=0.25000000 Z=0.66190000 -3: X=0.40031000 Y=0.75000000 Z=0.33810000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.40431000 Y=0.25000000 Z=0.00540000 MULT= 4 ISPLIT= 8 -4: X=0.59569000 Y=0.75000000 Z=0.99460000 -4: X=0.90431000 Y=0.25000000 Z=0.49460000 -4: X=0.09569000 Y=0.75000000 Z=0.50540000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.12560000 Y=0.25000000 Z=0.51770000 MULT= 4 ISPLIT= 8 -5: X=0.87440000 Y=0.75000000 Z=0.48230000 -5: X=0.62560000 Y=0.25000000 Z=0.98230000 -5: X=0.37440000 Y=0.75000000 Z=0.01770000 F NPT= 781 R0=.000100000 RMT= 1.67 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.24480000 Y=0.02570000 Z=0.41920000 MULT= 8 ISPLIT= 8 -6: X=0.75520000 Y=0.97430000 Z=0.58080000 -6: X=0.74480000 Y=0.02570000 Z=0.08080000 -6: X=0.25520000 Y=0.97430000 Z=0.91920000 -6: X=0.25520000 Y=0.52570000 Z=0.91920000 -6: X=0.74480000 Y=0.47430000 Z=0.08080000 -6: X=0.75520000 Y=0.52570000 Z=0.58080000 -6: X=0.24480000 Y=0.47430000 Z=0.41920000 F NPT= 781 R0=.000100000 RMT= 1.67 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.27940000 Y=0.53580000 Z=0.15140000 MULT= 8 ISPLIT= 8 -7: X=0.72060000 Y=0.46420000 Z=0.84860000 -7: X=0.77940000 Y=0.53580000 Z=0.34860000 -7: X=0.22060000 Y=0.46420000 Z=0.65140000 -7: X=0.22060000 Y=0.03580000 Z=0.65140000 -7: X=0.77940000 Y=0.96420000 Z=0.34860000 -7: X=0.72060000 Y=0.03580000 Z=0.84860000 -7: X=0.27940000 Y=0.96420000 Z=0.15140000 F NPT= 781 R0=.000100000 RMT= 1.67 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.44790000 Y=0.25000000 Z=0.32720000 MULT= 4 ISPLIT= 8 -8: X=0.55210000 Y=0.75000000 Z=0.67280000 -8: X=0.94790000 Y=0.25000000 Z=0.17280000 -8: X=0.05210000 Y=0.75000000 Z=0.82720000 F NPT= 781 R0=.000100000 RMT= 1.67 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -9: X=0.02550000 Y=0.02680000 Z=0.32060000 MULT= 8 ISPLIT= 8 -9: X=0.97450000 Y=0.97320000 Z=0.67940000 -9: X=0.52550000 Y=0.02680000 Z=0.17940000 -9: X=0.47450000 Y=0.97320000 Z=0.82060000 -9: X=0.47450000 Y=0.52680000 Z=0.82060000 -9: X=0.52550000 Y=0.47320000 Z=0.17940000 -9: X=0.97450000 Y=0.52680000 Z=0.67940000 -9: X=0.02550000 Y=0.47320000 Z=0.32060000 F NPT= 781 R0=.000100000 RMT= 1.67 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.07680000 Y=0.03550000 Z=0.08980000 MULT= 8 ISPLIT= 8 -10: X=0.92320000 Y=0.96450000 Z=0.91020000 -10: X=0.57680000 Y=0.03550000 Z=0.41020000 -10: X=0.42320000 Y=0.96450000 Z=0.58980000 -10: X=0.42320000 Y=0.53550000 Z=0.58980000 -10: X=0.57680000 Y=0.46450000 Z=0.41020000 -10: X=0.92320000 Y=0.53550000 Z=0.91020000 -10: X=0.07680000 Y=0.46450000 Z=0.08980000 F NPT= 781 R0=.000100000 RMT= 1.67 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000