Operator: A. Le Bail February 2004 Program: McMaille ICDD 46-1964 Indexing benchmark D-2 ! Wavelength, zeropoint, Ngrid 1.541800 -0.1000 0 ! Codes for symmetry 0 0 0 0 1 0 ! W, Nind 0.300 8 !Pmin, Pmax, Vmin, Vmax, Rmin, Rmax, Rmaxref 5. 20. 800. 1200. 0.02 0.25 0.50 ! Ntests, Nruns 2000000 20 ! 2-theta Intensity 13.60100 5.000000 14.75700 6.000000 15.49200 29.00000 16.46300 24.00000 17.41900 20.00000 18.92500 58.00000 19.73000 11.00000 20.13100 63.00000 20.84100 100.0000 22.50800 23.00000 23.22400 6.000000 23.61400 13.00000 23.97900 20.00000 25.08500 56.00000 25.65000 12.00000 26.79600 15.00000 27.40700 75.00000 28.26200 19.00000 29.72400 19.00000 31.22000 20.00000 ================================================================= McMaille version 3.04 by A. Le Bail - 2002 - alb@cristal.org ================================================================= Using generic filename : d-2-m 16-Feb-2004 9 hour 34 min 58 Sec ICDD 46-1964 Indexing benchmark D-2 Wavelength : 1.54180 Zeropoint : -0.1000 =============================================================================== Monte Carlo cell generation =============================================================================== Width of the columnar profile shape, W = 0.3000 Max non-indexed reflections, NIND = 8 Min/Max a,b,c, V 5.000000 20.00000 800.0000 1200.000 Min/Max volumes 800.0000 1200.000 Min/Max Rp, Rmaxref 2.0000000E-02 0.2500000 0.5000000 N of MC events, N of runs 2000000. 20 WARNING - WARNING - WARNING - WARNING - WARNING EXPECTED total number of tests 4.0000000E+07 EXPECTED TOTAL CPU TIME FOR A 2.4GHz: Seconds: 2000.000 Minutes: 33.33333 Hours: 0.5555555 Days: 2.3148147E-02 Years: 6.3419582E-05 2-THETA d(A) Iobs W 13.501 6.5583 5.000 0.300 14.657 6.0435 6.000 0.300 15.392 5.7566 29.000 0.300 16.363 5.4171 24.000 0.300 17.319 5.1201 20.000 0.300 18.825 4.7138 58.000 0.300 19.630 4.5223 11.000 0.300 20.031 4.4326 63.000 0.300 20.741 4.2825 100.000 0.300 22.408 3.9675 23.000 0.300 23.124 3.8463 6.000 0.300 23.514 3.7833 13.000 0.300 23.879 3.7263 20.000 0.300 24.985 3.5638 56.000 0.300 25.550 3.4863 12.000 0.300 26.696 3.3392 15.000 0.300 27.307 3.2658 75.000 0.300 28.162 3.1686 19.000 0.300 29.624 3.0155 19.000 0.300 31.120 2.8738 20.000 0.300 Dmin = 2.853840 16-Feb-2004 9 hour 34 min 58 Sec =============================================================================== RESULTS - RESULTS - RESULTS - RESULTS =============================================================================== =============================================================================== FINAL LIST OF CELL PROPOSALS, sorted by Rp : =============================================================================== Rp Vol Vol/V1 Ind Nsol a b c alpha beta gamma Monoclinic cells 0.072 1042.033 1.00 20 2 7.1445 16.4428 8.8914 90.000 93.957 90.000 0.121 1199.675 1.15 18 2 13.3287 8.2010 11.5982 90.000 108.865 90.000 0.122 1042.330 1.00 17 3 11.8738 16.4479 5.5125 90.000 104.494 90.000 0.123 1041.890 1.00 17 3 11.7770 16.4394 5.5114 90.000 102.466 90.000 0.124 1049.417 1.01 19 1 8.8877 16.4143 7.2063 90.000 93.431 90.000 0.127 1085.480 1.04 18 1 11.4052 5.7283 16.6763 90.000 94.929 90.000 0.128 1186.019 1.14 17 1 15.6666 5.4269 14.2243 90.000 101.275 90.000 0.132 1045.954 1.00 17 1 5.5175 16.5112 11.8627 90.000 104.568 90.000 0.132 1045.952 1.00 17 1 5.5165 16.5116 11.7597 90.000 102.451 90.000 0.134 1200.907 1.15 16 1 13.4110 6.2816 15.2601 90.000 110.909 90.000 0.135 1211.642 1.16 18 2 16.8799 12.0710 6.5346 90.000 114.495 90.000 0.136 1211.633 1.16 18 1 6.5346 12.0690 15.3703 90.000 91.753 90.000 0.136 982.321 0.94 16 1 11.6551 16.4287 5.1937 90.000 98.972 90.000 0.136 1204.377 1.16 17 1 16.5561 5.4442 14.4675 90.000 112.543 90.000 0.136 982.319 0.94 16 3 11.9974 16.4290 5.1937 90.000 106.346 90.000 0.137 1211.589 1.16 18 2 6.5344 12.0713 16.5176 90.000 111.575 90.000 0.138 1044.787 1.00 17 2 9.4982 6.0785 18.2737 90.000 97.990 90.000 0.140 1085.868 1.04 17 1 16.4800 5.7487 11.5032 90.000 94.875 90.000 0.140 1123.547 1.08 17 1 7.7006 16.4474 8.8733 90.000 91.333 90.000 0.141 1184.341 1.14 19 1 10.7432 18.1043 6.6989 90.000 114.635 90.000 0.142 1197.374 1.15 18 1 14.1381 7.3674 11.5094 90.000 92.830 90.000 0.142 865.598 0.83 18 1 9.7906 16.4466 5.8808 90.000 113.921 90.000 0.143 865.344 0.83 17 1 9.1474 16.4423 5.8837 90.000 102.078 90.000 0.143 944.895 0.91 17 5 11.2775 6.9717 12.2267 90.000 100.601 90.000 0.143 1054.059 1.01 18 1 12.8530 7.5443 11.5707 90.000 110.039 90.000 0.144 1080.695 1.04 17 4 11.4467 5.7488 16.4784 90.000 94.710 90.000 0.145 1087.038 1.04 18 2 16.4407 5.7531 11.5358 90.000 94.947 90.000 0.145 1127.478 1.08 16 2 10.8242 7.3651 14.2881 90.000 98.180 90.000 0.148 1080.312 1.04 17 2 11.4407 11.5154 8.2291 90.000 94.810 90.000 0.148 1031.085 0.99 17 1 5.4521 16.4506 11.6434 90.000 99.128 90.000 0.150 1169.039 1.12 20 2 7.1548 12.0385 13.6244 90.000 95.006 90.000 "Best" cell with smallest Rp : ------------------------------ PROGRAM *** CELREF *** (J.LAUGIER & A.FILHOL 10/78) OBSERVABLE NUMBER : 19 ITERATION NUMBER : 10 REFINEMENT CONSTRAINTS : NO INITIAL VALUES : ZERO LAMBDA A B C ALPHA BETA GAMMA 1. 0. 1. 1. 1. 0. 1. 0. 0.000 1.5418 7.1445 16.4428 8.8914 90.000 93.957 90.000 RECIPROCAL CELL : 0.14030 0.06082 0.11274 90.000 86.043 90.000 VOLUME (A**3) : 1042.033 NUMBER OF INDEPENDENT PARAMETERS : 5 FINAL VALUES : (STANDARD DEVIATIONS : 2nd LINE) ZERO LAMBDA A B C ALPHA BETA GAMMA 0.043 1.5418 7.1331 16.4186 8.8721 90.000 93.874 90.000 0.021 0.0000 0.0069 0.0177 0.0098 0.000 0.043 0.000 RECIPROCAL CELL : 0.14051 0.06091 0.11297 90.000 86.126 90.000 VOLUME (A**3) : 1036.686 H K L TH(OBS) TH-ZERO TH(CALC) DIFF. 1 1 0 13.501 13.544 13.560 -0.016 0 2 1 14.657 14.700 14.717 -0.016 1 0 -1 15.392 15.435 15.439 -0.004 1 1 -1 16.363 16.406 16.361 0.045 1 1 1 17.319 17.362 17.368 -0.006 1 2 -1 18.825 18.868 18.866 0.002 0 0 2 20.031 20.074 20.062 0.013 0 1 2 20.741 20.784 20.786 -0.001 1 3 -1 22.408 22.451 22.447 0.004 1 3 1 23.124 23.167 23.200 -0.033 1 1 -2 23.514 23.557 23.574 -0.016 0 4 1 23.879 23.922 23.896 0.027 2 0 0 24.985 25.028 25.024 0.005 2 1 0 25.550 25.593 25.614 -0.021 1 2 2 26.696 26.739 26.732 0.008 1 4 1 27.307 27.350 27.344 0.007 2 1 1 28.162 28.205 28.182 0.024 0 4 2 29.624 29.667 29.683 -0.016 2 0 -2 31.120 31.163 31.168 -0.005 M(20) = 15.29 F(20) = 27.68 ( 0.0134, 54) Final Rp on the .prf = 0.1542785 =============================================================================== CELL PROPOSALS sorted by increasing volume : =============================================================================== Rp Vol Vol/V1 Ind Nsol a b c alpha beta gamma 0.249 487.604 1.00 14 1 12.0223 7.8434 5.2695 90.000 101.097 90.000 0.241 519.004 1.06 15 1 19.4477 6.0244 4.4333 90.000 92.268 90.000 0.230 571.091 1.17 15 2 9.0830 3.9567 15.9265 90.000 93.854 90.000 0.203 571.339 1.17 15 3 17.7134 3.9642 9.1046 90.000 116.663 90.000 0.229 578.116 1.19 15 1 4.8835 18.1148 6.7702 90.000 105.145 90.000 0.191 766.212 1.57 15 1 11.6599 6.4069 10.3857 90.000 99.043 90.000 0.184 784.138 1.61 16 1 17.6737 5.4447 9.1150 90.000 116.621 90.000 0.218 785.536 1.61 15 1 16.4115 8.1865 5.9044 90.000 98.009 90.000 0.200 786.570 1.61 17 1 9.5005 5.1448 16.2173 90.000 97.116 90.000 0.169 787.637 1.62 15 1 5.9222 7.8587 18.6488 90.000 114.840 90.000 0.236 788.707 1.62 15 1 11.2074 8.2165 9.1167 90.000 110.036 90.000 0.227 791.100 1.62 16 1 13.8722 9.4291 6.4225 90.000 109.662 90.000 0.221 794.209 1.63 14 1 5.8229 16.3301 9.5114 90.000 118.581 90.000 0.248 796.963 1.63 14 2 10.2258 5.4371 14.3610 90.000 93.498 90.000 0.242 797.977 1.64 16 1 6.5997 12.0656 10.1254 90.000 98.228 90.000 0.213 797.984 1.64 13 1 10.1521 10.3882 7.8402 90.000 105.180 90.000 0.241 798.786 1.64 16 1 18.0624 5.1121 9.5690 90.000 115.306 90.000 0.223 799.898 1.64 16 1 19.8036 5.1873 7.8545 90.000 97.539 90.000 0.212 801.553 1.64 16 3 19.7773 5.1703 7.9116 90.000 97.784 90.000 0.246 802.357 1.65 14 1 8.6680 7.8417 12.0664 90.000 101.966 90.000 0.212 804.733 1.65 14 3 12.1047 7.7620 9.5995 90.000 116.846 90.000 0.211 804.957 1.65 14 2 9.5981 7.7663 11.5639 90.000 110.959 90.000 0.221 806.837 1.65 15 1 13.0879 13.0850 4.9875 90.000 109.158 90.000 0.248 807.246 1.66 13 1 9.5067 5.1685 16.6368 90.000 99.061 90.000 0.222 807.800 1.66 16 1 8.7487 5.3408 19.7390 90.000 118.856 90.000 0.244 808.041 1.66 13 1 12.0784 13.8337 5.0583 90.000 107.050 90.000 0.243 808.141 1.66 13 1 5.0585 13.8337 11.6475 90.000 97.476 90.000 0.206 808.410 1.66 15 1 14.4985 5.3345 10.5467 90.000 97.671 90.000 0.240 808.446 1.66 14 1 5.8553 10.5560 14.1380 90.000 112.308 90.000 0.241 808.486 1.66 14 1 5.8550 10.5568 13.0893 90.000 92.143 90.000 0.250 809.265 1.66 14 1 9.4121 6.0314 14.2595 90.000 91.351 90.000 0.219 809.847 1.66 15 1 12.4855 5.0488 12.8498 90.000 91.137 90.000 0.244 810.317 1.66 14 1 19.0648 7.8461 6.0291 90.000 116.039 90.000 0.244 810.329 1.66 14 1 17.2890 7.8462 6.0290 90.000 97.779 90.000 0.244 810.339 1.66 14 1 6.0297 7.8456 17.5215 90.000 102.142 90.000 0.243 810.687 1.66 15 2 13.3140 7.8391 8.7689 90.000 117.651 90.000 0.223 812.952 1.67 14 2 7.4273 8.2349 13.7312 90.000 104.541 90.000 0.247 813.109 1.67 14 2 9.7593 4.9882 18.8633 90.000 117.692 90.000 0.209 813.510 1.67 14 4 5.4464 11.0881 14.1013 90.000 107.198 90.000 0.210 813.731 1.67 13 1 5.4469 11.0952 13.5257 90.000 95.440 90.000 0.210 814.162 1.67 15 2 7.8638 12.0877 8.8240 90.000 103.915 90.000 0.237 814.769 1.67 14 1 13.1469 5.1182 13.3493 90.000 114.897 90.000 0.248 815.118 1.67 15 1 12.8514 5.0929 13.2765 90.000 110.276 90.000 0.240 815.752 1.67 16 2 8.6283 6.5315 14.6837 90.000 99.672 90.000 =============================================================================== CELL PROPOSALS most frequently found : =============================================================================== Rp Vol Vol/V1 Ind Nsol a b c alpha beta gamma 0.194 1078.386 1.00 16 7 9.5189 6.9378 17.7835 90.000 113.333 90.000 0.218 1008.392 0.94 16 6 10.8712 6.5487 14.1712 90.000 91.764 90.000 0.155 1185.200 1.10 17 6 6.2678 11.4918 17.2035 90.000 106.968 90.000 0.232 988.848 0.92 17 6 6.7394 12.0851 12.5272 90.000 104.263 90.000 0.234 1136.394 1.05 14 6 9.4442 10.5986 12.0946 90.000 110.166 90.000 0.202 941.669 0.87 16 6 12.1516 10.5312 8.4362 90.000 119.280 90.000 0.227 871.903 0.81 14 5 10.9045 6.9392 12.9913 90.000 117.508 90.000 0.227 1187.104 1.10 14 5 12.0311 7.1274 14.7053 90.000 109.711 90.000 0.193 1152.328 1.07 17 5 8.4223 18.1055 7.8906 90.000 106.726 90.000 0.231 944.627 0.88 16 5 6.9608 18.1310 7.9765 90.000 110.223 90.000 0.227 1152.210 1.07 15 5 12.0545 19.7223 5.1751 90.000 110.529 90.000 0.159 975.201 0.90 18 5 9.0955 6.7634 17.7466 90.000 116.711 90.000 0.239 1174.941 1.09 17 5 18.4535 8.1872 7.9197 90.000 100.901 90.000 0.227 1116.389 1.04 15 5 14.7474 13.5989 6.2844 90.000 117.650 90.000 0.222 1119.219 1.04 15 5 7.1638 10.6916 16.6153 90.000 118.421 90.000 0.201 986.642 0.91 16 5 13.6659 6.8719 11.0150 90.000 107.482 90.000 0.178 1037.498 0.96 18 5 13.3001 7.4551 11.4493 90.000 113.949 90.000 0.216 1110.466 1.03 17 5 12.4810 8.2119 10.9773 90.000 99.251 90.000 0.182 1177.940 1.09 19 5 6.8944 18.1229 10.7051 90.000 118.277 90.000 0.226 1094.487 1.01 16 5 6.6019 12.0635 14.4860 90.000 108.437 90.000 0.170 1165.503 1.08 16 5 18.2663 9.7736 6.6923 90.000 102.707 90.000 0.156 1105.319 1.02 18 5 10.6146 7.3645 14.2560 90.000 97.322 90.000 0.242 1081.870 1.00 15 5 15.2595 11.2840 6.6309 90.000 108.640 90.000 0.171 830.550 0.77 15 5 17.7478 5.7589 9.0961 90.000 116.701 90.000 =============================================================================== CELLS with small Rp2 + largest number of peak indexed =============================================================================== Rp2 is on peak indexed only, and width divided by 3, while Rp is on all peaks, and large width. Rp2 Vol Vol/V1 Ind Nsol a b c alpha beta gamma 0.183 1042.033 1.00 19 2 7.1445 16.4428 8.8914 90.000 93.957 90.000 0.254 1123.547 1.08 17 1 7.7006 16.4474 8.8733 90.000 91.333 90.000 0.226 928.377 0.89 17 4 6.7786 18.1026 7.8413 90.000 105.241 90.000 0.218 1041.890 1.00 16 3 11.7770 16.4394 5.5114 90.000 102.466 90.000 0.250 1190.517 1.14 16 2 12.2036 12.0618 8.1064 90.000 93.868 90.000 0.252 1096.156 1.05 16 2 6.9517 12.0658 13.0718 90.000 91.283 90.000 0.227 1042.330 1.00 16 3 11.8738 16.4479 5.5125 90.000 104.494 90.000 0.289 1106.842 1.06 16 1 8.5060 11.3201 11.5401 90.000 95.068 90.000 0.161 1186.019 1.14 16 1 15.6666 5.4269 14.2243 90.000 101.275 90.000 0.197 1049.417 1.01 16 1 8.8877 16.4143 7.2063 90.000 93.431 90.000 0.195 1174.941 1.13 16 5 18.4535 8.1872 7.9197 90.000 100.901 90.000 0.271 1205.389 1.16 16 2 15.1696 5.4689 14.5633 90.000 93.903 90.000 0.253 1096.349 1.05 16 3 6.9535 12.0684 14.6598 90.000 116.977 90.000 0.254 1184.341 1.14 16 1 10.7432 18.1043 6.6989 90.000 114.635 90.000 0.193 1175.045 1.13 16 2 18.6568 8.1869 7.9197 90.000 103.741 90.000 0.258 1177.381 1.13 15 1 15.8153 5.5982 13.6882 90.000 103.711 90.000 0.174 1206.128 1.16 15 1 12.9279 19.5949 5.1050 90.000 111.144 90.000 0.236 1072.400 1.03 15 2 12.8555 6.5436 13.5997 90.000 110.381 90.000 0.223 1131.013 1.09 15 2 17.3315 6.9693 9.4029 90.000 95.240 90.000 =============================================================================== THE SELECTION OF THE "BEST" CELL smallest Rp ? smallest V ? highest symmetry ? etc ? DEPENDS ON YOU, EXCLUSIVELY. =============================================================================== 17-Feb-2004 8 hour 10 min 6 Sec