Dear Armel, Dec 10 2003 UPPW7 Algorithm AUTOX, Zlokazov V.B. Average accuracy (error) of d-spacings set to ~0.0075 A, max volume to 2000. Tried were symmetries: orthorhombic, monoclinic and (for any case) triclinic. Results are ************************************************************************ * Phase 1 Minimizer = 0.000000 symmetry= orthorhombic * Chi2/df = 1.28 Dif(A) = 0.00643 Phase No 1 Vol= 1637.86 A = 13.9084 +- 0.0094 B = 10.5307 +- 0.0068 C = 11.1826 +- 0.0086 alpha = 90.00 +- 0.00 beta = 90.00 +- 0.00 gamma = 90.00 +- 0.00 Powder Indexing N h k l phase d_exp d_fit Dif. chi2 1 1 0 1 8.71600 8.71504 -0.00096 0.2 2 1 1 0 8.41000 8.39566 -0.01434 24.5 3 0 1 1 7.68800 7.66644 -0.02156 8.0 4 2 0 0 6.95900 6.95418 -0.00482 1.5 5 1 1 1 6.72200 6.71402 -0.00798 3.1 6 2 1 0 5.79300 5.80303 0.01003 1.7 7 0 0 2 5.59000 5.59131 0.00131 0.0 8 0 2 0 5.25400 5.26535 0.01135 2.6 9 2 1 1 5.15100 5.15079 -0.00021 0.0 10 1 2 0 4.92100 4.92429 0.00329 2.7 11 0 2 1 4.76100 4.76370 0.00270 0.8 12 1 1 2 4.64700 4.65373 0.00673 2.7 13 1 2 1 4.50200 4.50669 0.00469 0.8 14 2 0 2 4.34500 4.35752 0.01252 6.3 15 3 1 0 4.26100 4.24312 -0.01788 6.3 16 2 2 1 3.92700 3.93005 0.00305 0.4 17 1 2 2 3.68900 3.69544 0.00644 0.5 18 4 0 0 3.46600 3.47709 0.01109 0.9 19 4 0 1 3.31400 3.32029 0.00629 0.7 20 2 3 0 3.12300 3.13365 0.01065 2.2 21 2 3 1 3.00900 3.01742 0.00842 0.4 22 4 2 0 2.89700 2.90151 0.00451 0.2 23 0 0 4 2.79200 2.79566 0.00366 0.2 24 2 3 2 2.72700 2.73360 0.00660 0.4 25 5 1 0 2.69000 2.68943 -0.00057 0.0 26 3 3 2 2.50600 2.50258 -0.00342 0.1 27 3 4 1 2.24100 2.24279 0.00179 0.0 28 4 0 4 2.17400 2.17876 0.00476 0.1 29 0 4 3 2.15100 2.15041 -0.00059 0.0 30 1 5 1 2.04800 2.04721 -0.00079 0.0 Average d - d_calc (A) = 0.00643 Max d - d_calc (A) = 0.02156 Average exp_error (A) = 0.00774 N(d-visible) / N(d_exp) = 85 / 30 Phase 1 real hkl range: ( 0, 5), ( 0, 5), ( 0, 4) Criterion = 2.826 phase chi2/N(d) = 2.50 ************************************************************************ * Phase 1 Minimizer = 0.001000 symmetry= monoclinic * Chi2/df = 2.95 Dif(A) = 0.00404 Phase No 1 Vol= 1638.57 A = 17.4128 +- 0.0085 B = 11.1840 +- 0.0070 C = 10.5285 +- 0.0053 alpha = 90.00 +- 0.00 beta = 126.95 +- 0.02 gamma = 90.00 +- 0.00 The most rectangular unit cell. 13.9158 11.1840 10.5285 90.00 89.75 90.00 Powder Indexing ( Using the most rectangular values) N h k l phase d_exp d_fit Dif. chi2 1 -1 1 0 8.71600 8.71749 0.00149 0.6 2 1 0 1 8.41000 8.41379 0.00379 1.7 3 0 1 1 7.68800 7.66600 -0.02200 8.4 4 2 0 0 6.95900 6.95783 -0.00117 0.1 5 1 1 1 6.72200 6.72358 0.00158 0.1 6 -2 0 1 5.79300 5.79315 0.00015 0.0 7 0 2 0 5.59000 5.59200 0.00200 0.1 8 0 0 2 5.25400 5.26420 0.01020 2.1 9 -2 1 1 5.15100 5.14402 -0.00698 1.1 10 -1 0 2 4.92100 4.91658 -0.00442 4.9 11 0 1 2 4.76100 4.76296 0.00196 0.4 12 -1 2 1 4.64700 4.65121 0.00421 1.1 13 -1 1 2 4.50200 4.50087 -0.00113 0.0 14 -2 2 0 4.34500 4.35874 0.01374 7.6 15 3 0 1 4.26100 4.25169 -0.00931 1.7 16 -2 1 2 3.92700 3.92308 -0.00392 0.7 17 -1 2 2 3.68900 3.69238 0.00338 0.1 18 -3 0 2 3.46600 3.47273 0.00673 0.3 19 -3 1 2 3.31400 3.31653 0.00253 0.1 20 -2 0 3 3.12300 3.12796 0.00496 0.5 21 -2 1 3 3.00900 3.01236 0.00336 0.1 22 -4 0 2 2.89700 2.89658 -0.00042 0.0 23 -3 0 3 2.79200 2.79284 0.00084 0.0 24 -2 2 3 2.72700 2.72990 0.00290 0.1 25 -5 0 1 2.69000 2.68781 -0.00219 0.0 26 3 2 3 2.50600 2.50696 0.00096 0.0 27 3 3 3 2.24100 2.24119 0.00019 0.0 28 -5 0 3 2.17400 2.17603 0.00203 0.0 29 0 3 4 2.15100 2.15019 -0.00081 0.0 30 1 1 5 2.04800 2.04809 0.00009 0.0 Average d - d_calc (A) = 0.00398 Max d - d_calc (A) = 0.02200 Average exp_error (A) = 0.00774 N(d-visible) / N(d_exp) = 96 / 30 Phase 1 real hkl range: ( -5, 3), ( 0, 3), ( 0, 5) Criterion = 3.805 phase chi2/N(d) = 1.22 ************************************************************************ * Phase 1 Minimizer = 0.010000 symmetry= triclinic * Chi2/df = 1.12 Dif(A) = 0.00423 Phase No 1 Vol= 949.28 A = 8.9810 +- 0.0057 B = 16.1043 +- 0.0130 C = 6.8807 +- 0.0055 alpha = 101.74 +- 0.07 beta = 96.41 +- 0.09 gamma = 76.33 +- 0.06 Powder Indexing N h k l phase d_exp d_fit Dif. chi2 1 1 0 0 8.71600 8.70728 -0.00872 19.0 2 -1 -1 0 8.41000 8.41008 0.00008 0.0 3 0 2 0 7.68800 7.69138 0.00338 0.2 4 -1 1 0 6.95900 6.95165 -0.00735 3.5 5 0 0 1 6.72200 6.72169 -0.00031 0.0 6 0 1 1 5.79300 5.78238 -0.01062 2.0 7 0 -2 1 5.59000 5.59544 0.00544 0.6 8 -1 -2 1 5.25400 5.24913 -0.00487 0.5 9 1 0 1 5.15100 5.15680 0.00580 0.8 10 -1 -3 0 4.92100 4.91521 -0.00579 8.1 11 -1 1 1 4.76100 4.76226 0.00126 0.2 12 0 2 1 4.64700 4.65571 0.00871 4.6 13 0 -3 1 4.50200 4.49371 -0.00829 2.4 14 2 0 0 4.34500 4.35364 0.00864 3.0 15 1 2 1 4.26100 4.26203 0.00103 0.0 16 -2 -1 1 3.92700 3.93898 0.01198 6.8 17 -1 -4 1 3.68900 3.69224 0.00324 0.1 18 -2 2 0 3.46600 3.47582 0.00982 0.7 19 -1 -1 2 3.31400 3.31478 0.00078 0.0 20 -1 -5 0 3.12300 3.12418 0.00118 0.0 21 -2 3 0 3.00900 3.00887 -0.00013 0.0 22 3 0 0 2.89700 2.90243 0.00543 0.2 23 -1 4 1 2.79200 2.79550 0.00350 0.2 24 -1 2 2 2.72700 2.72354 -0.00346 0.1 25 -2 3 1 2.69000 2.68537 -0.00463 0.2 26 2 -4 1 2.50600 2.50710 0.00110 0.0 27 0 0 3 2.24100 2.24056 -0.00044 0.0 28 -4 -1 1 2.17400 2.17386 -0.00014 0.0 29 1 -1 3 2.15100 2.15121 0.00021 0.0 30 -2 0 3 2.04800 2.04865 0.00065 0.0 Average d - d_calc (A) = 0.00423 Max d - d_calc (A) = 0.01198 Average exp_error (A) = 0.00774 N(d-visible) / N(d_exp) = 106 / 30 Phase 1 real hkl range: ( -4, 3), ( -5, 4), ( 0, 3) Criterion = 3.109 phase chi2/N(d) = 2.22 ****************************************************************** With the best regards Zlokazov V.B.