UPPW - 2. * Starting Powder Indexing. Initial dif(Angs)= 0.00467 * Phase 1 Minimizer = 0.000000 symmetry= monoclinic * Mode= Full powder indexing N of trials = 4000 Direct lattice parameters Phase No 1 Vol= 495.69 A = 14.65751 +- 0.00723 B = 3.19220 +- 0.00622 C = 10.66118 +- 0.00614 alpha = 90.00 +- 0.00 beta = 96.43 +- 0.06 gamma = 90.00 +- 0.00 The most rectangular lattice. 14.6575 3.1922 10.6612 90.00 96.43 90.00 Powder Indexing N h k l phase d_exp d_fit Dif. chi2 Phase 1 1 1 0 0 14.55570 14.56516 0.00946 0.90 2 0 0 1 10.58900 10.59401 0.00501 0.25 3 -1 0 1 9.06760 9.06430 -0.00330 0.11 4 1 0 1 8.15140 8.14423 -0.00717 0.51 5 2 0 0 7.28590 7.28258 -0.00332 0.11 6 -2 0 1 6.34940 6.34236 -0.00704 0.50 7 2 0 1 5.71570 5.71005 -0.00565 0.32 8 0 0 2 5.29680 5.29700 0.00020 0.00 9 -1 0 2 5.16660 5.16752 0.00092 0.01 10 3 0 0 4.85710 4.85505 -0.00205 0.04 11 -3 0 1 4.61670 4.61383 -0.00287 0.08 12 -2 0 2 4.53220 4.53215 -0.00005 0.00 13 3 0 1 4.23950 4.23744 -0.00206 0.04 14 2 0 2 4.07450 4.07211 -0.00239 0.06 15 -3 0 2 3.80020 3.79737 -0.00283 0.08 16 4 0 0 3.64110 3.64129 0.00019 0.00 17 0 0 3 3.53970 3.53134 -0.00836 0.70 18 4 0 1 3.33570 3.33072 -0.00498 0.25 19 -1 1 0 3.13720 3.11819 -0.01901 3.61 20 2 0 3 3.04570 3.04627 0.00057 0.00 21 -3 0 3 3.01960 3.02143 0.00183 0.03 22 5 0 0 2.90990 2.91303 0.00313 0.10 23 -5 0 1 2.89150 2.89289 0.00139 0.02 24 -2 1 1 2.83510 2.85140 0.01630 2.66 25 2 1 1 2.78940 2.78634 -0.00306 0.09 26 5 0 1 2.72970 2.73161 0.00191 0.04 27 3 0 3 2.70960 2.71474 0.00514 0.26 28 -4 0 3 2.68980 2.69017 0.00037 0.00 29 -1 0 4 2.65560 2.65875 0.00315 0.10 30 0 0 4 2.64510 2.64850 0.00340 0.12 31 -2 0 4 2.58060 2.58376 0.00316 0.10 32 1 0 4 2.55370 2.55584 0.00214 0.05 33 2 1 2 2.49770 2.51228 0.01458 2.13 34 5 0 2 2.44120 2.43967 -0.00153 0.02 35 -6 0 1 2.42550 2.42614 0.00064 0.00 36 4 0 3 2.40270 2.40394 0.00124 0.02 37 -1 1 3 2.36190 2.36571 0.00381 0.15 38 -6 0 2 2.30820 2.30692 -0.00128 0.02 39 -4 0 4 2.26420 2.26607 0.00187 0.04 40 3 0 4 2.22180 2.22268 0.00088 0.01 41 2 1 3 2.19950 2.20382 0.00432 0.19 42 -5 1 0 2.15720 2.15176 -0.00544 0.30 43 -6 0 3 2.11570 2.11412 -0.00158 0.02 44 5 1 1 2.07660 2.07546 -0.00114 0.01 45 -4 1 3 2.05830 2.05710 -0.00120 0.01 46 7 0 1 2.00230 1.99978 -0.00252 0.06 47 4 1 4 1.71440 1.71661 0.00221 0.05 48 5 1 7 1.19220 1.19232 0.00012 0.00 49 -7 0 8 1.17670 1.17862 0.00192 0.04 Average d - d_calc (A) = 0.00351 Average exp_error (A) = 0.01000 Phase 1 real hkl range: ( -7, 7), ( 0, 1), ( 0, 8) Criterion = 26.543 chi2/dfr = 0.29 ************************************************************ * Starting Powder Indexing. Initial dif(Angs)= 0.00457 * Phase 1 Minimizer = 0.000000 symmetry= monoclinic * Mode= Full powder indexing N of trials = 3000 Direct lattice parameters Phase No 1 Vol= 440.51 A = 14.65462 +- 0.00720 B = 2.83718 +- 0.00429 C = 10.66103 +- 0.00623 alpha = 90.00 +- 0.00 beta = 96.39 +- 0.06 gamma = 90.00 +- 0.00 The most rectangular lattice. 14.6546 2.8372 10.6610 90.00 96.39 90.00 Powder Indexing N h k l phase d_exp d_fit Dif. chi2 Phase 1 1 1 0 0 14.55570 14.56360 0.00790 0.62 2 0 0 1 10.58900 10.59482 0.00582 0.34 3 -1 0 1 9.06760 9.06061 -0.00699 0.49 4 1 0 1 8.15140 8.14710 -0.00430 0.18 5 2 0 0 7.28590 7.28180 -0.00410 0.17 6 -2 0 1 6.34940 6.33940 -0.01000 1.00 7 2 0 1 5.71570 5.71171 -0.00399 0.16 8 0 0 2 5.29680 5.29741 0.00061 0.00 9 -1 0 2 5.16660 5.16641 -0.00019 0.00 10 3 0 0 4.85710 4.85453 -0.00257 0.07 11 -3 0 1 4.61670 4.61194 -0.00476 0.23 12 -2 0 2 4.53220 4.53030 -0.00190 0.04 13 3 0 1 4.23950 4.23832 -0.00118 0.01 14 2 0 2 4.07450 4.07355 -0.00095 0.01 15 -3 0 2 3.80020 3.79558 -0.00462 0.21 16 4 0 0 3.64110 3.64090 -0.00020 0.00 17 0 0 3 3.53970 3.53161 -0.00809 0.66 18 4 0 1 3.33570 3.33121 -0.00449 0.20 19 -4 0 2 3.13720 3.16970 0.03250 10.56 20 2 0 3 3.04570 3.04726 0.00156 0.02 21 -3 0 3 3.01960 3.02020 0.00060 0.00 22 5 0 0 2.90990 2.91272 0.00282 0.08 23 -5 0 1 2.89150 2.89198 0.00048 0.00 24 0 1 0 2.83510 2.83718 0.00208 0.04 25 -1 1 0 2.78940 2.78482 -0.00458 0.21 26 5 0 1 2.72970 2.73189 0.00219 0.05 27 -1 1 1 2.70960 2.70754 -0.00206 0.04 28 -4 0 3 2.68980 2.68893 -0.00087 0.01 29 -1 0 4 2.65560 2.65856 0.00296 0.09 30 -2 1 0 2.64510 2.64360 -0.00150 0.02 31 -2 0 4 2.58060 2.58320 0.00260 0.07 32 1 0 4 2.55370 2.55636 0.00266 0.07 33 0 1 2 2.49770 2.50105 0.00335 0.11 34 5 0 2 2.44120 2.44027 -0.00093 0.01 35 -6 0 1 2.42550 2.42545 -0.00005 0.00 36 -2 1 2 2.40270 2.40455 0.00185 0.03 37 3 1 1 2.36190 2.35768 -0.00422 0.18 38 -6 0 2 2.30820 2.30597 -0.00223 0.05 39 -4 0 4 2.26420 2.26515 0.00095 0.01 40 -4 1 1 2.22180 2.22054 -0.00126 0.02 41 -1 1 3 2.19950 2.20973 0.01023 1.05 42 -2 1 3 2.15720 2.15860 0.00140 0.02 43 -4 1 2 2.11570 2.11401 -0.00169 0.03 44 2 1 3 2.07660 2.07649 -0.00011 0.00 45 1 0 5 2.05830 2.06441 0.00611 0.37 46 7 0 1 2.00230 1.99988 -0.00242 0.06 47 7 0 3 1.71440 1.71123 -0.00317 0.10 48 -3 1 8 1.19220 1.19335 0.00115 0.01 49 -7 1 7 1.17670 1.17761 0.00091 0.01 Average d - d_calc (A) = 0.00352 Average exp_error (A) = 0.01000 Phase 1 real hkl range: ( -7, 7), ( 0, 1), ( 0, 8) Criterion = 23.757 chi2/dfr = 0.36 ************************************************************ * Starting Powder Indexing. Initial dif(Angs)= 0.10400 * Phase 1 Minimizer = 0.000000 symmetry= monoclinic * Mode= Full powder indexing N of trials = 5000 Direct lattice parameters Phase No 1 Vol= 341.78 A = 14.64944 +- 0.00140 B = 2.20232 +- 0.00505 C = 10.65917 +- 0.00129 alpha = 90.00 +- 0.00 beta = 96.36 +- 0.02 gamma = 90.00 +- 0.00 The most rectangular lattice. 14.6494 2.2023 10.6592 90.00 96.36 90.00 Powder Indexing N h k l phase d_exp d_fit Dif. chi2 Phase 1 1 1 0 0 14.55570 14.55918 0.00348 6.41 2 0 0 1 10.58900 10.59350 0.00450 6.47 3 -1 0 1 9.06760 9.05681 -0.01079 1.16 4 1 0 1 8.15140 8.14711 -0.00429 2.02 5 2 0 0 7.28590 7.27959 -0.00631 4.38 6 -2 0 1 6.34940 6.33635 -0.01305 22.13 7 2 0 1 5.71570 5.71139 -0.00431 5.94 8 0 0 2 5.29680 5.29675 -0.00005 0.00 9 -1 0 2 5.16660 5.16489 -0.00171 0.67 10 3 0 0 4.85710 4.85306 -0.00404 3.76 11 -3 0 1 4.61670 4.60981 -0.00689 4.27 12 -2 0 2 4.53220 4.52840 -0.00380 0.43 13 3 0 1 4.23950 4.23784 -0.00166 0.44 14 2 0 2 4.07450 4.07356 -0.00094 0.08 15 -3 0 2 3.80020 3.79379 -0.00641 2.46 16 4 0 0 3.64110 3.63979 -0.00131 0.02 17 0 0 3 3.53970 3.53117 -0.00853 7.28 18 4 0 1 3.33570 3.33070 -0.00500 2.00 19 -4 0 2 3.13720 3.16818 0.03098 67.17 20 2 0 3 3.04570 3.04725 0.00155 0.05 21 -3 0 3 3.01960 3.01894 -0.00066 0.00 22 5 0 0 2.90990 2.91184 0.00194 0.11 23 -5 0 1 2.89150 2.89078 -0.00072 0.02 24 4 0 2 2.83510 2.85570 0.02060 4.24 25 5 0 1 2.78940 2.73140 -0.05800 33.64 26 3 0 3 2.72970 2.71570 -0.01400 3.92 27 -4 0 3 2.70960 2.68769 -0.02191 4.80 28 -5 0 2 2.68980 2.68016 -0.00964 0.93 29 -1 0 4 2.65560 2.65801 0.00241 0.12 30 0 0 4 2.64510 2.64837 0.00327 0.11 31 -2 0 4 2.58060 2.58245 0.00185 0.03 32 1 0 4 2.55370 2.55621 0.00251 0.06 33 -3 0 4 2.49770 2.44130 -0.05640 31.80 34 5 0 2 2.44120 2.44006 -0.00114 0.05 35 -6 0 1 2.42550 2.42448 -0.00102 0.04 36 2 0 4 2.40270 2.40463 0.00193 0.04 37 -5 0 3 2.36190 2.37973 0.01783 3.18 38 6 0 1 2.30820 2.31020 0.00200 0.04 39 -4 0 4 2.26420 2.26420 0.00000 0.00 40 3 0 4 2.22180 2.22343 0.00163 0.03 41 0 1 0 2.19950 2.20232 0.00282 0.08 42 0 1 1 2.15720 2.15622 -0.00098 0.01 43 0 0 5 2.11570 2.11870 0.00300 0.18 44 -5 0 4 2.07660 2.07716 0.00056 0.01 45 2 1 1 2.05830 2.05485 -0.00345 0.12 46 1 1 2 2.00230 2.00236 0.00006 0.00 47 5 1 1 1.71440 1.71444 0.00004 0.00 48 -7 1 6 1.19220 1.19714 0.00494 0.24 49 -7 0 8 1.17670 1.17771 0.00101 0.01 Average d - d_calc (A) = 0.00715 Average exp_error (A) = 0.00674 Phase 1 real hkl range: ( -7, 6), ( 0, 1), ( 0, 8) Criterion = 10.134 chi2/dfr = 4.51 ************************************************************ * Starting Powder Indexing. Initial dif(Angs)= 0.00919 * Phase 1 Minimizer = 0.000000 symmetry= monoclinic * Mode= Full powder indexing N of trials = 4000 Direct lattice parameters Phase No 1 Vol= 187.55 A = 10.65922 +- 0.00129 B = 1.20850 +- 0.00751 C = 14.64938 +- 0.00141 alpha = 90.00 +- 0.00 beta = 96.36 +- 0.02 gamma = 90.00 +- 0.00 The most rectangular lattice. 10.6592 1.2085 14.6494 90.00 96.36 90.00 Powder Indexing N h k l phase d_exp d_fit Dif. chi2 Phase 1 1 0 0 1 14.55570 14.55924 0.00354 6.63 2 1 0 0 10.58900 10.59364 0.00464 6.88 3 -1 0 1 9.06760 9.05655 -0.01105 1.22 4 1 0 1 8.15140 8.14744 -0.00396 1.72 5 0 0 2 7.28590 7.27962 -0.00628 4.34 6 -1 0 2 6.34940 6.33616 -0.01324 22.79 7 1 0 2 5.71570 5.71161 -0.00409 5.36 8 2 0 0 5.29680 5.29682 0.00002 0.00 9 -2 0 1 5.16660 5.16483 -0.00177 0.72 10 0 0 3 4.85710 4.85308 -0.00402 3.72 11 -1 0 3 4.61670 4.60970 -0.00700 4.41 12 -2 0 2 4.53220 4.52828 -0.00392 0.46 13 1 0 3 4.23950 4.23797 -0.00153 0.38 14 2 0 2 4.07450 4.07372 -0.00078 0.05 15 -2 0 3 3.80020 3.79367 -0.00653 2.56 16 0 0 4 3.64110 3.63981 -0.00129 0.02 17 3 0 0 3.53970 3.53121 -0.00849 7.21 18 1 0 4 3.33570 3.33079 -0.00491 1.93 19 -2 0 4 3.13720 3.16808 0.03088 66.75 20 3 0 2 3.04570 3.04736 0.00166 0.06 21 -3 0 3 3.01960 3.01885 -0.00075 0.01 22 0 0 5 2.90990 2.91185 0.00195 0.11 23 -1 0 5 2.89150 2.89073 -0.00077 0.02 24 2 0 4 2.83510 2.85580 0.02070 4.29 25 1 0 5 2.78940 2.73146 -0.05794 33.57 26 3 0 3 2.72970 2.71581 -0.01389 3.86 27 -3 0 4 2.70960 2.68761 -0.02199 4.84 28 -2 0 5 2.68980 2.68009 -0.00971 0.94 29 -4 0 1 2.65560 2.65801 0.00241 0.12 30 4 0 0 2.64510 2.64841 0.00331 0.11 31 -4 0 2 2.58060 2.58241 0.00181 0.03 32 4 0 1 2.55370 2.55627 0.00257 0.07 33 -4 0 3 2.49770 2.44125 -0.05645 31.86 34 2 0 5 2.44120 2.44014 -0.00106 0.04 35 0 0 6 2.42550 2.42654 0.00104 0.04 36 4 0 2 2.40270 2.40471 0.00201 0.04 37 -3 0 5 2.36190 2.37966 0.01776 3.15 38 1 0 6 2.30820 2.31025 0.00205 0.04 39 -4 0 4 2.26420 2.26414 -0.00006 0.00 40 4 0 3 2.22180 2.22351 0.00171 0.03 41 3 0 5 2.19950 2.13355 -0.06595 43.49 42 -5 0 1 2.15720 2.13054 -0.02666 7.11 43 5 0 0 2.11570 2.11873 0.00303 0.18 44 -4 0 5 2.07660 2.07710 0.00050 0.01 45 5 0 1 2.05830 2.06431 0.00601 0.36 46 1 0 7 2.00230 1.99949 -0.00281 0.16 47 3 0 7 1.71440 1.71116 -0.00324 0.10 48 0 1 2 1.19220 1.19218 -0.00002 0.00 49 -2 1 1 1.17670 1.17672 0.00002 0.00 Average d - d_calc (A) = 0.00902 Average exp_error (A) = 0.00674 Phase 1 real hkl range: ( -5, 5), ( 0, 1), ( 0, 7) Criterion = 8.216 chi2/dfr = 5.55 ************************************************************ "Average" plausible solution ************************************************************ * Starting Powder Indexing. Initial dif(Angs)= 0.00911 * Phase 1 Minimizer = 0.000000 symmetry= monoclinic * Mode= Full powder indexing N of trials = 4000 Direct lattice parameters Phase No 1 Vol= 582.55 A = 14.65064 +- 0.00142 B = 3.75368 +- 0.00263 C = 10.65941 +- 0.00130 alpha = 90.00 +- 0.00 beta = 96.40 +- 0.02 gamma = 90.00 +- 0.00 The most rectangular lattice. 14.6506 3.7537 10.6594 90.00 96.40 90.00 Powder Indexing N h k l phase d_exp d_fit Dif. chi2 Phase 1 1 1 0 0 14.55570 14.55944 0.00374 7.40 2 0 0 1 10.58900 10.59305 0.00405 5.26 3 -1 0 1 9.06760 9.05935 -0.00825 0.68 4 1 0 1 8.15140 8.14495 -0.00645 4.58 5 2 0 0 7.28590 7.27972 -0.00618 4.20 6 -2 0 1 6.34940 6.33823 -0.01117 16.22 7 2 0 1 5.71570 5.71000 -0.00570 10.39 8 0 0 2 5.29680 5.29653 -0.00027 0.07 9 -1 0 2 5.16660 5.16572 -0.00088 0.18 10 3 0 0 4.85710 4.85315 -0.00395 3.60 11 -3 0 1 4.61670 4.61094 -0.00576 2.99 12 -2 0 2 4.53220 4.52968 -0.00252 0.19 13 3 0 1 4.23950 4.23702 -0.00248 0.99 14 2 0 2 4.07450 4.07248 -0.00202 0.37 15 -3 0 2 3.80020 3.79497 -0.00523 1.64 16 4 0 0 3.64110 3.63986 -0.00124 0.02 17 0 1 1 3.53970 3.53811 -0.00159 0.25 18 -2 1 0 3.33570 3.33627 0.00057 0.03 19 2 1 1 3.13720 3.13662 -0.00058 0.02 20 2 0 3 3.04570 3.04653 0.00083 0.01 21 -3 0 3 3.01960 3.01978 0.00018 0.00 22 -3 1 1 2.90990 2.91103 0.00113 0.04 23 -5 0 1 2.89150 2.89127 -0.00023 0.00 24 4 0 2 2.83510 2.85500 0.01990 3.96 25 3 1 1 2.78940 2.80967 0.02027 4.11 26 5 0 1 2.72970 2.73106 0.00136 0.04 27 3 0 3 2.70960 2.71498 0.00538 0.29 28 -4 0 3 2.68980 2.68852 -0.00128 0.02 29 -1 0 4 2.65560 2.65817 0.00257 0.13 30 0 0 4 2.64510 2.64826 0.00316 0.10 31 -2 0 4 2.58060 2.58286 0.00226 0.05 32 1 0 4 2.55370 2.55586 0.00216 0.05 33 1 1 3 2.49770 2.49822 0.00052 0.00 34 -3 0 4 2.44120 2.44188 0.00068 0.02 35 -6 0 1 2.42550 2.42483 -0.00067 0.02 36 4 0 3 2.40270 2.40409 0.00139 0.02 37 2 1 3 2.36190 2.36548 0.00358 0.13 38 6 0 1 2.30820 2.30996 0.00176 0.03 39 -4 0 4 2.26420 2.26484 0.00064 0.00 40 3 0 4 2.22180 2.22288 0.00108 0.01 41 3 1 3 2.19950 2.19987 0.00037 0.00 42 0 1 4 2.15720 2.16392 0.00672 0.45 43 6 0 2 2.11570 2.11851 0.00281 0.16 44 -5 0 4 2.07660 2.07780 0.00120 0.04 45 1 0 5 2.05830 2.06402 0.00572 0.33 46 7 0 1 2.00230 1.99927 -0.00303 0.18 47 -4 1 5 1.71440 1.71411 -0.00029 0.00 48 -5 1 8 1.19220 1.19398 0.00178 0.03 49 -6 2 6 1.17670 1.17645 -0.00025 0.00 Average d - d_calc (A) = 0.00294 Average exp_error (A) = 0.00674 Phase 1 real hkl range: ( -6, 7), ( 0, 2), ( 0, 8) Criterion = 26.519 chi2/dfr = 1.41