UPPW - 3 ************************************************************************ * Starting Powder Indexing. Initial dif(Angs)= 0.20526 * Phase 1 Minimizer = 0.000000 symmetry= triclinic * Mode= Full powder indexing Direct lattice parameters Phase No 1 Vol= 1489.79 A = 9.9108 +- 0.0034 B = 14.5664 +- 0.0076 C = 11.3318 +- 0.0039 alpha = 107.15 +- 0.02 beta = 105.85 +- 0.03 gamma = 77.53 +- 0.02 Powder Indexing N h k l phase d_exp d_fit Dif. chi2 Phase 1 1 -1 -1 0 8.36680 8.37640 0.00960 5.5 2 0 1 1 7.51340 7.51283 -0.00057 0.1 3 -1 1 0 7.29370 7.29483 0.00113 0.1 4 -1 -2 1 6.28090 6.27877 -0.00213 0.0 5 1 -1 1 5.89620 5.88988 -0.00632 4.7 6 1 1 1 5.66320 5.66104 -0.00216 0.1 7 0 0 2 5.28670 5.27578 -0.01092 3.5 8 -1 -2 2 4.94580 4.94569 -0.00011 0.0 9 -2 -1 1 4.87310 4.86676 -0.00634 3.9 10 -2 -1 0 4.67550 4.67683 0.00133 0.0 11 -1 2 1 4.55180 4.55112 -0.00068 0.1 12 -2 -2 1 4.47790 4.46982 -0.00808 11.3 13 -1 -3 0 4.39070 4.38844 -0.00226 0.9 14 -2 1 0 4.27160 4.27186 0.00026 0.0 15 -2 -2 0 4.18780 4.18820 0.00040 0.0 16 -2 1 1 4.14140 4.14454 0.00314 1.6 17 -2 -2 2 4.04150 4.04695 0.00545 3.8 18 1 -2 2 3.83200 3.83464 0.00264 1.4 19 -1 -1 3 3.74250 3.74818 0.00568 2.6 20 -2 -3 2 3.62970 3.62776 -0.00194 0.3 21 0 0 3 3.51570 3.51718 0.00148 0.2 22 -1 -4 2 3.41490 3.41338 -0.00152 0.0 23 0 -4 2 3.28300 3.28471 0.00171 0.2 24 -1 1 3 3.22130 3.21959 -0.00171 0.5 25 2 -1 2 3.13120 3.13339 0.00219 0.1 26 -3 -2 2 3.10210 3.10499 0.00289 0.7 27 -1 4 0 3.08620 3.08975 0.00355 0.9 28 -3 -2 0 3.02440 3.03313 0.00873 5.3 29 -2 -4 0 2.99320 2.99814 0.00494 2.2 30 1 1 3 2.89320 2.89888 0.00568 1.3 31 0 -4 3 2.84250 2.84257 0.00007 0.0 32 3 1 1 2.82480 2.82110 -0.00370 0.7 33 -1 -5 0 2.75770 2.75438 -0.00332 0.1 34 -3 0 3 2.66260 2.65891 -0.00369 0.5 35 -2 -3 4 2.61670 2.62639 0.00969 3.8 36 -2 2 3 2.58520 2.58466 -0.00054 0.0 Average d - d_calc (A) = 0.00348 Average exp_error (A) = 0.00421 Phase 1 real hkl range: ( -3, 3), ( -5, 4), ( 0, 4) Criterion = 36.287 chi2/dfr = 1.57 ************************************************************ * Starting Powder Indexing. Initial dif(Angs)= 0.26462 * Phase 1 Minimizer = 0.000000 symmetry= monoclinic * Mode= Full powder indexing N of trials = 80000 Direct lattice parameters Phase No 1 Vol= 1788.91 A = 11.81223 +- 0.00365 B = 10.08295 +- 0.00361 C = 16.77198 +- 0.00612 alpha = 90.00 +- 0.00 beta = 116.42 +- 0.02 gamma = 90.00 +- 0.00 The most rectangular lattice. 11.8122 10.0830 15.6369 90.00 74.46 90.00 Powder Indexing N h k l phase d_exp d_fit Dif. chi2 Phase 1 1 0 1 1 8.36680 8.37176 0.00496 1.46 2 0 0 2 7.51340 7.51020 -0.00320 1.93 3 -1 1 0 7.29370 7.29860 0.00490 1.66 4 -1 1 2 6.28090 6.28698 0.00608 0.37 5 1 1 1 5.89620 5.89194 -0.00426 2.15 6 -2 0 2 5.66320 5.67305 0.00985 2.88 7 2 0 0 5.28670 5.28909 0.00239 0.17 8 -2 1 2 4.94580 4.94422 -0.00158 2.49 9 -2 0 3 4.87310 4.87767 0.00457 2.04 10 -2 1 0 4.67550 4.68382 0.00832 1.37 11 -1 2 0 4.55180 4.55111 -0.00069 0.08 12 0 1 3 4.47790 4.48439 0.00649 7.31 13 -2 1 3 4.39070 4.39090 0.00020 0.01 14 -1 2 2 4.27160 4.27152 -0.00008 0.00 15 0 2 2 4.18780 4.18588 -0.00192 0.92 16 1 2 1 4.14140 4.14111 -0.00029 0.01 17 2 1 1 4.04150 4.04169 0.00019 0.00 18 -3 0 1 3.83200 3.83315 0.00115 0.27 19 -1 2 3 3.74250 3.74325 0.00075 0.05 20 2 0 2 3.62970 3.63022 0.00052 0.02 21 0 1 4 3.51570 3.51899 0.00329 0.75 22 2 1 2 3.41490 3.41560 0.00070 0.01 23 0 3 1 3.28300 3.27994 -0.00306 0.56 24 -1 3 1 3.22130 3.22263 0.00133 0.31 25 1 0 4 3.13120 3.12715 -0.00405 0.49 26 -3 2 2 3.10210 3.10242 0.00032 0.01 27 1 2 3 3.08620 3.08644 0.00024 0.00 28 -3 2 3 3.02440 3.02538 0.00098 0.07 29 3 1 1 2.99320 2.99474 0.00154 0.22 30 -2 3 2 2.89320 2.89165 -0.00155 0.10 31 -3 2 4 2.84250 2.84581 0.00331 0.54 32 -4 1 3 2.82480 2.82277 -0.00203 0.20 33 3 0 2 2.75770 2.75484 -0.00286 0.08 34 3 2 1 2.66260 2.66303 0.00043 0.01 35 -1 3 4 2.61670 2.61737 0.00067 0.02 36 0 2 5 2.58520 2.58068 -0.00452 0.41 Average d - d_calc (A) = 0.00259 Average exp_error (A) = 0.00421 Phase 1 real hkl range: ( -4, 3), ( 0, 3), ( 0, 5) Criterion = 47.309 chi2/dfr = 0.80