UPPW - 4 ************************************************************************ Solution with the best accuracy ************************************************************************ * Phase 1 Minimizer = 0.000000 symmetry= monoclinic Phase No 1 Vol= 1817.68 A = 17.4812 +- 0.0043 B = 7.3789 +- 0.0043 C = 14.7275 +- 0.0043 alpha = 90.00 +- 0.00 beta = 106.90 +- 0.02 gamma = 90.00 +- 0.00 The most rectangular unit cell. 17.4812 7.3789 14.7275 90.00 106.90 90.00 Powder Indexing N h k l phase d_exp d_fit Dif. chi2 Phase 1 1 -2 1 0 5.53230 5.53307 0.00077 0.0 2 1 1 2 4.61300 4.61174 -0.00126 0.1 3 -3 1 3 3.68660 3.68459 -0.00201 0.4 4 -3 0 4 3.46890 3.46805 -0.00085 0.1 5 2 1 3 3.28320 3.28284 -0.00036 0.0 6 -6 0 1 2.89930 2.89990 0.00060 0.1 7 5 1 1 2.82600 2.82732 0.00132 0.5 8 -6 0 3 2.77990 2.77778 -0.00212 1.4 9 7 0 0 2.38970 2.38945 -0.00025 0.0 10 -7 1 2 2.36310 2.36280 -0.00030 0.1 11 -1 3 2 2.33240 2.33076 -0.00164 1.6 12 -3 3 1 2.26260 2.26397 0.00137 1.3 13 5 2 2 2.19410 2.19455 0.00045 0.1 14 8 0 0 2.09230 2.09077 -0.00153 1.9 15 -4 1 7 1.98690 1.98712 0.00022 0.1 16 4 3 2 1.95210 1.95230 0.00020 0.0 17 -8 2 2 1.87910 1.88011 0.00101 1.2 18 -6 1 7 1.85610 1.85631 0.00021 0.1 19 5 3 2 1.82750 1.82736 -0.00014 0.0 20 8 1 2 1.80520 1.80556 0.00036 0.2 21 -6 3 4 1.78150 1.78077 -0.00073 0.8 22 0 2 7 1.76740 1.76713 -0.00027 0.1 23 -7 2 6 1.74980 1.75062 0.00082 1.1 24 -8 0 7 1.72170 1.72162 -0.00008 0.0 25 -8 1 7 1.67630 1.67659 0.00029 0.2 Average d - d_calc (A) = 0.00077 Average exp_error (A) = 0.00171 Phase 1 real hkl range: ( -8, 8), ( 0, 3), ( 0, 7) Criterion = 205.784 chi2/dfr = 0.46 ************************************************************************ Solution with the highest symmetry ************************************************************************ * Phase 1 Minimizer = 0.000000 symmetry= monoclinic Phase No 1 Vol= 1889.80 A = 7.7288 +- 0.0018 B = 18.6188 +- 0.0018 C = 13.1710 +- 0.0018 alpha = 90.00 +- 0.00 beta = 94.38 +- 0.02 gamma = 90.00 +- 0.00 The most rectangular unit cell. 7.7288 18.6188 13.1710 90.00 94.38 90.00 Powder Indexing N h k l phase d_exp d_fit Dif. chi2 Phase 1 1 -1 2 1 5.53230 5.53281 0.00051 0.0 2 -1 3 1 4.61300 4.60823 -0.00477 0.9 3 1 0 3 3.68660 3.68730 0.00070 0.1 4 -1 4 2 3.46890 3.46752 -0.00138 0.2 5 0 0 4 3.28320 3.28315 -0.00005 0.0 6 0 3 4 2.89930 2.90209 0.00279 2.0 7 -1 6 1 2.82600 2.82869 0.00269 2.0 8 -1 3 4 2.77990 2.77845 -0.00145 0.7 9 2 1 4 2.38970 2.38988 0.00018 0.0 10 -3 3 1 2.36310 2.36503 0.00193 2.2 11 3 0 2 2.33240 2.33255 0.00015 0.0 12 3 2 2 2.26260 2.26261 0.00001 0.0 13 0 8 2 2.19410 2.19364 -0.00046 0.1 14 -1 2 6 2.09230 2.09398 0.00168 2.3 15 2 3 5 1.98690 1.98668 -0.00022 0.0 16 3 0 4 1.95210 1.95206 -0.00004 0.0 17 -4 1 2 1.87910 1.87836 -0.00074 0.7 18 -1 0 7 1.85610 1.85570 -0.00040 0.2 19 2 5 5 1.82750 1.82721 -0.00029 0.1 20 1 5 6 1.80520 1.80555 0.00035 0.2 21 -4 2 3 1.78150 1.78164 0.00014 0.0 22 2 3 6 1.76740 1.76732 -0.00008 0.0 23 -4 4 2 1.74980 1.74955 -0.00025 0.1 24 -3 8 1 1.72170 1.72148 -0.00022 0.1 25 0 5 7 1.67630 1.67546 -0.00084 1.5 Average d - d_calc (A) = 0.00088 Average exp_error (A) = 0.00171 Phase 1 real hkl range: ( -4, 3), ( 0, 8), ( 1, 7) Criterion = 139.775 chi2/dfr = 0.54 ************************************************************ Solution with small volume ************************************************************ * Phase 1 Minimizer = 0.000000 symmetry= triclinic Phase No 1 Vol= 495.17 A = 8.77075 +- 0.02813 B = 7.53279 +- 0.01990 C = 7.63542 +- 0.02105 alpha = 99.79 +- 0.29 beta = 94.90 +- 0.27 gamma = 86.44 +- 0.24 Powder Indexing N h k l phase d_exp d_fit Dif. ch2/df Phase 1 1 -1 1 0 5.53227 5.52039 -0.01188 0.03 2 1 -1 1 4.61305 4.61520 0.00215 0.00 3 -2 1 0 3.68664 3.68383 -0.00281 0.01 4 -1 -2 0 3.46894 3.47323 0.00429 0.02 5 -2 1 1 3.28318 3.28332 0.00014 0.00 6 -2 -2 0 2.89929 2.89546 -0.00383 0.04 7 -1 -2 2 2.82605 2.82302 -0.00303 0.03 8 -3 0 1 2.77987 2.78506 0.00518 0.08 9 -3 0 2 2.38968 2.38877 -0.00090 0.00 10 -1 2 2 2.36307 2.36272 -0.00035 0.00 11 1 -3 1 2.33242 2.33409 0.00166 0.02 12 -2 -1 3 2.26264 2.26007 -0.00257 0.04 13 -2 -3 0 2.19410 2.19666 0.00256 0.05 14 3 1 2 2.09228 2.09074 -0.00154 0.02 15 -3 -1 3 1.98686 1.98838 0.00152 0.02 16 -4 0 2 1.95212 1.95188 -0.00023 0.00 17 -1 3 2 1.87914 1.87812 -0.00102 0.01 18 -1 -4 1 1.85612 1.85758 0.00146 0.03 19 -4 -2 2 1.82753 1.82747 -0.00005 0.00 20 1 0 4 1.80521 1.80570 0.00049 0.00 21 -4 2 1 1.78154 1.78136 -0.00018 0.00 22 -2 -4 1 1.76742 1.76538 -0.00204 0.07 23 0 1 4 1.74979 1.75064 0.00084 0.01 24 -2 -2 4 1.72168 1.72189 0.00021 0.00 25 -4 -3 0 1.67627 1.67655 0.00028 0.00 Average d - d_calc (A) = 0.00170 Average exp_error (A) = 0.01704 Phase 1 real hkl range: ( -4, 3), ( -4, 3), ( 0, 4) Criterion = 62.890 chi2/dfr = 0.02 ************************************************************ Solution with first indices and possible spurious reflections ************************************************************ * Phase 1 Minimizer = 0.000000 symmetry= triclinic Phase No 1 Vol= 149.44 A = 5.87010 +- 0.01831 B = 4.76951 +- 0.01583 C = 5.91613 +- 0.01728 alpha = 93.44 +- 0.26 beta = 110.99 +- 0.22 gamma = 76.34 +- 0.23 Powder Indexing N h k l phase d_exp d_fit Dif. ch2/df Phase 1 1 0 0 1 5.53227 5.52146 -0.01082 0.02 2 0 1 0 4.61305 4.63291 0.01986 0.17 3 -1 -1 1 3.68664 3.67783 -0.00881 0.08 4 0 -1 1 3.46894 3.50275 0.03381 1.46 5 1 0 1 3.28318 3.29599 0.01281 0.26 6 -1 0 2 2.89929 2.90888 0.00958 0.24 7 -2 0 1 2.82605 2.82558 -0.00047 0.00 8 0 0 2 2.77987 2.76073 -0.01915 1.11 9 -2 0 2 2.38968 2.38723 -0.00245 0.03 10 -1 1 2 2.36307 2.36236 -0.00071 0.00 11 -1 -2 0 2.33242 2.32978 -0.00264 0.04 12 -1 -2 1 2.26264 2.25206 -0.01059 0.74 13 -2 1 1 2.19410 2.19786 0.00376 0.10 14 2 1 1 2.09228 2.09056 -0.00172 0.03 15 -2 -2 0 1.98686 1.99037 0.00351 0.13 16 -1 2 1 1.95212 1.94888 -0.00324 0.12 17 1 -1 2 1.87914 1.87645 -0.00269 0.09 18 -2 0 3 1.85612 1.85281 -0.00331 0.15 19 -3 -1 2 1.82753 1.83194 0.00442 0.28 20 -2 -1 3 1.80521 1.80497 -0.00024 0.00 21 3 0 0 1.78154 1.77773 -0.00382 0.23 22 1 -2 1 1.76742 1.76798 0.00057 0.01 23 0 -2 2 1.74979 1.75137 0.00158 0.04 24 0 1 3 1.72168 1.72654 0.00486 0.42 25 -3 -2 1 1.67627 1.67674 0.00047 0.00 Average d - d_calc (A) = 0.00663 Average exp_error (A) = 0.01704 Phase 1 real hkl range: ( -3, 3), ( -2, 2), ( 0, 3) Criterion = 19.615 chi2/dfr = 0.23