AUTOX - algorithm. UPPW5. Solutions: 1. triclinic 2. monoclinic with volume <= 300 3. monoclinic with volume <= 600 4. indexing with officially reported cell values (for coparison) ************************************************************************ * Starting Powder Indexing Mode= Full powder indexing * Phase 1 Minimizer = 0.000000 symmetry= triclinic HKL_max/min_ph1 4 -4 4 -4 4 V_max= 140 N_ref= 364 Par_max_ph1 3.80 4.80 9.25 96.00 91.00 86.00 Par_min_ph1 3.70 4.70 9.15 94.00 89.00 84.00 * Powder Indexing Fitting performed. N of trials = 5000 Chi2/df = 1.41 Dif(A) = 0.00394 Phase No 1 Vol= 164.02 A = 3.7675 +- 0.0028 B = 4.7690 +- 0.0039 C = 9.2068 +- 0.0048 alpha = 95.48 +- 0.08 beta = 90.10 +- 0.12 gamma = 84.42 +- 0.13 Powder Indexing N h k l phase d_exp d_fit Dif. chi2 1 0 1 0 4.72230 4.72461 0.00231 0.0 2 0 0 2 4.58250 4.58222 -0.00028 0.0 3 0 -1 1 4.37300 4.37344 0.00044 0.0 4 0 1 1 4.04410 4.04460 0.00050 0.1 5 1 0 0 3.74890 3.74952 0.00062 0.0 6 -1 0 1 3.46130 3.46105 -0.00025 0.0 7 0 0 3 3.04510 3.05482 0.00972 3.9 8 -1 0 2 2.89850 2.89103 -0.00747 1.0 9 -1 1 0 2.80340 2.80679 0.00339 0.7 10 1 -1 1 2.73450 2.73207 -0.00243 0.4 11 0 -1 3 2.68520 2.68523 0.00003 0.0 12 0 1 3 2.45970 2.46012 0.00042 0.0 13 1 0 3 2.38360 2.37721 -0.00639 0.7 14 0 -2 1 2.34230 2.34239 0.00009 0.0 15 0 0 4 2.30030 2.29111 -0.00919 2.8 16 -1 -1 3 2.23390 2.23526 0.00136 0.0 17 0 -2 2 2.18350 2.18672 0.00322 0.1 18 0 -1 4 2.14660 2.14368 -0.00292 0.1 19 1 1 3 2.10800 2.11280 0.00480 0.3 20 -1 -2 1 2.07730 2.07695 -0.00035 0.0 21 0 2 2 2.04930 2.02230 -0.02700 10.8 Average d - d_calc (A) = 0.00396 Max d - d_calc (A) = 0.02700 Average exp_error (A) = 0.00663 N(d-visible) / N(d_exp) = 31 / 21 Phase 1 real hkl range: ( -1, 1), ( -2, 2), ( 0, 4) Criterion = 25.252 phase chi2/N(d) = 1.40 ************************************************************************ * Starting Powder Indexing Mode= Full powder indexing * Phase 1 Minimizer = 0.000000 symmetry= monoclinic HKL_max/min_ph1 4 -4 4 0 4 V_max= 280 N_ref= 204 Par_max_ph1 9.44 9.44 9.44 90.00 135.00 90.00 Par_min_ph1 2.00 2.00 2.00 90.00 90.00 90.00 * Powder Indexing Fitting performed. N of trials = 10000 Chi2/df = 0.78 Dif(A) = 0.00483 Phase No 1 Vol= 267.43 A = 9.2047 +- 0.0053 B = 6.1447 +- 0.0112 C = 4.7504 +- 0.0032 alpha = 90.00 +- 0.00 beta = 95.54 +- 0.06 gamma = 90.00 +- 0.00 The most rectangular unit cell. 9.2047 6.1447 4.7504 90.00 95.54 90.00 Powder Indexing N h k l phase d_exp d_fit Dif. chi2 1 0 0 1 4.72230 4.72819 0.00589 0.1 2 2 0 0 4.58250 4.58085 -0.00165 0.3 3 -1 0 1 4.37300 4.37741 0.00441 0.2 4 1 0 1 4.04410 4.04548 0.00138 0.3 5 0 1 1 3.74890 3.74724 -0.00166 0.2 6 -2 0 1 3.46130 3.46125 -0.00005 0.0 7 3 0 0 3.04510 3.05390 0.00880 2.1 8 -1 2 0 2.89850 2.91294 0.01444 2.3 9 2 1 1 2.80340 2.79743 -0.00597 1.4 10 -3 1 0 2.73450 2.73477 0.00027 0.0 11 -3 0 1 2.68520 2.68625 0.00105 0.0 12 3 0 1 2.45970 2.45939 -0.00031 0.0 13 0 0 2 2.38360 2.36409 -0.01951 4.3 14 -1 0 2 2.34230 2.34453 0.00223 0.2 15 -2 2 1 2.30030 2.29773 -0.00257 0.1 16 1 0 2 2.23390 2.23745 0.00355 0.1 17 -2 0 2 2.18350 2.18871 0.00521 0.1 18 -4 1 0 2.14660 2.14618 -0.00042 0.0 19 1 1 2 2.10800 2.10241 -0.00559 0.3 20 -2 1 2 2.07730 2.06182 -0.01548 1.2 21 0 3 0 2.04930 2.04825 -0.00105 0.0 Average d - d_calc (A) = 0.00483 Max d - d_calc (A) = 0.01951 Average exp_error (A) = 0.00828 N(d-visible) / N(d_exp) = 32 / 21 Phase 1 real hkl range: ( -4, 3), ( 0, 3), ( 0, 2) Criterion = 18.810 phase chi2/N(d) = 0.78 ************************************************************************ * Starting Powder Indexing Mode= Full powder indexing * Phase 1 Minimizer = 0.000000 symmetry= monoclinic HKL_max/min_ph1 6 -6 6 0 6 V_max= 600 N_ref= 594 Par_max_ph1 9.44 9.44 9.44 90.00 135.00 90.00 Par_min_ph1 2.00 2.00 2.00 90.00 90.00 90.00 * Powder Indexing Fitting performed. N of trials = 13824 Chi2/df = 0.63 Dif(A) = 0.00385 Phase No 1 Vol= 423.40 A = 7.5880 +- 0.0115 B = 6.0832 +- 0.0088 C = 9.2882 +- 0.0096 alpha = 90.00 +- 0.00 beta = 99.05 +- 0.12 gamma = 90.00 +- 0.00 The most rectangular unit cell. 7.5880 6.0832 9.2882 90.00 99.05 90.00 Powder Indexing N h k l phase d_exp d_fit Dif. chi2 Phase 1 1 -1 1 0 4.72230 4.72287 0.00057 0.0 2 0 0 2 4.58250 4.58631 0.00381 0.3 3 -1 1 1 4.37300 4.37937 0.00637 0.8 4 1 1 1 4.04410 4.03915 -0.00495 0.5 5 2 0 0 3.74890 3.74675 -0.00215 0.1 6 -1 1 2 3.46130 3.46646 0.00516 0.5 7 0 2 0 3.04510 3.04159 -0.00351 0.3 8 2 1 1 2.89850 2.89524 -0.00326 0.2 9 -2 1 2 2.80340 2.80065 -0.00275 0.2 10 0 1 3 2.73450 2.73188 -0.00262 0.1 11 1 0 3 2.68520 2.68697 0.00177 0.1 12 1 1 3 2.45970 2.45788 -0.00182 0.1 13 -2 1 3 2.38360 2.37179 -0.01181 2.8 14 -2 2 1 2.34230 2.34365 0.00135 0.0 15 -1 0 4 2.30030 2.29617 -0.00413 0.3 16 2 2 1 2.23390 2.23402 0.00012 0.0 17 -2 2 2 2.18350 2.18969 0.00619 0.8 18 0 1 4 2.14660 2.14576 -0.00084 0.0 19 -2 0 4 2.10800 2.10919 0.00119 0.0 20 2 1 3 2.07730 2.07307 -0.00423 0.4 21 3 0 2 2.04930 2.06161 0.01231 3.1 Average d - d_calc (A) = 0.00385 Max d - d_calc (A) = 0.01231 Average exp_error (A) = 0.00700 N(d-visible) / N(d_exp) = 44 / 21 Phase 1 real hkl range: ( -2, 3), ( 0, 2), ( 0, 4) Criterion = 11.282 phase chi2/N(d) = 0.63 ************************************************************** *** Indexing at official 9.2... 6.15... 9.48... 95.614... *** ************************************************************** HKL_max/min_ph1 5 -5 5 0 5 V_max= 200 N_ref= 365 Par_max_ph1 9.20 6.16 9.48 90.00 95.61 90.00 Par_min_ph1 9.20 6.16 9.48 90.00 95.61 90.00 * Indexing performed. N of trials = 1 Phase No 1 Vol= 534.67 A = 9.2003 +- 0.0000 B = 6.1570 +- 0.0000 C = 9.4841 +- 0.0000 alpha = 90.00 +- 0.00 beta = 95.61 +- 0.00 gamma = 90.00 +- 0.00 The most rectangular unit cell. 9.2003 6.1570 9.4841 90.00 95.61 90.00 Powder Indexing N h k l phase d_exp d_fit Dif. chi2 1 0 0 2 4.72230 4.71933 -0.00297 0.0 2 2 0 0 4.58250 4.57807 -0.00443 2.9 3 -1 0 2 4.37300 4.37272 -0.00028 0.0 4 1 0 2 4.04410 4.03712 -0.00698 12.2 5 0 1 2 3.74890 3.74560 -0.00330 1.3 6 -2 0 2 3.46130 3.45949 -0.00181 0.6 7 3 0 0 3.04510 3.05204 0.00694 2.0 8 1 0 3 2.89850 2.88983 -0.00867 1.3 9 0 1 3 2.80340 2.80163 -0.00177 0.2 10 -3 1 0 2.73450 2.73452 0.00002 0.0 11 -3 0 2 2.68520 2.68541 0.00021 0.0 12 -3 1 2 2.45970 2.46148 0.00178 0.2 13 0 0 4 2.38360 2.35966 -0.02394 9.9 14 -1 0 4 2.34230 2.34102 -0.00128 0.1 15 -2 2 2 2.30030 2.29979 -0.00051 0.0 16 1 0 4 2.23390 2.23282 -0.00108 0.0 17 -2 0 4 2.18350 2.18636 0.00286 0.0 18 -4 1 0 2.14660 2.14556 -0.00104 0.0 19 1 2 3 2.10800 2.10697 -0.00103 0.0 20 3 2 1 2.07730 2.08114 0.00384 0.1 21 4 1 1 2.04930 2.05191 0.00261 0.1 Average d - d_calc (A) = 0.00368 Max d - d_calc (A) = 0.02394 Average exp_error (A) = 0.00663 N(d-visible) / N(d_exp) = 58 / 21 Phase 1 real hkl range: ( -4, 4), ( 0, 2), ( 0, 4) Criterion = 7.339 phase chi2/N(d) = 1.83