Operator: A. Le Bail February 2004 Program: McMaille ICDD 46-1964 Indexing Benchmark C-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 6.690000 2.000000 9.417000 1.000000 10.84900 1.000000 13.13500 2.000000 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 21.72200 3.000000 22.50800 23.00000 23.22400 6.000000 23.61400 13.00000 23.97900 20.00000 25.08500 56.00000 25.65000 12.00000 ================================================================= McMaille version 3.04 by A. Le Bail - 2002 - alb@cristal.org ================================================================= Using generic filename : c-2-m 16-Feb-2004 17 hour 2 min 44 Sec ICDD 46-1964 Indexing Benchmark C-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 6.590 13.4123 2.000 0.300 9.317 9.4919 1.000 0.300 10.749 8.2304 1.000 0.300 13.035 6.7917 2.000 0.300 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 21.622 4.1099 3.000 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 Dmin = 3.466295 16-Feb-2004 17 hour 2 min 45 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 0.077 1044.048 1.00 17 6 7.1534 16.4529 8.8907 90.000 93.829 90.000 0.101 1186.104 1.14 14 1 15.8746 5.4274 14.2251 90.000 104.586 90.000 0.107 1006.688 0.96 17 1 11.6308 8.4520 10.3618 90.000 98.774 90.000 0.113 1186.853 1.14 15 1 14.2246 5.4258 15.6811 90.000 101.288 90.000 0.114 1033.336 0.99 16 4 12.0413 16.4918 5.4539 90.000 107.426 90.000 0.119 1034.683 0.99 16 1 11.6284 16.5220 5.4551 90.000 99.164 90.000 0.120 1047.634 1.00 15 3 5.5199 16.5418 11.8567 90.000 104.606 90.000 0.120 1047.461 1.00 15 3 5.5190 16.5411 11.7494 90.000 102.433 90.000 0.122 1082.192 1.04 15 4 11.4256 5.7482 16.5375 90.000 94.882 90.000 0.122 1043.280 1.00 15 3 5.5167 16.4659 11.8654 90.000 104.543 90.000 0.122 1044.010 1.00 15 2 5.5151 16.4778 11.7651 90.000 102.456 90.000 0.124 1165.651 1.12 14 4 14.9475 11.8332 7.2625 90.000 114.848 90.000 0.126 1165.674 1.12 14 3 13.6026 11.8306 7.2624 90.000 94.132 90.000 0.127 1171.845 1.12 17 3 18.2130 5.4873 11.7836 90.000 95.691 90.000 0.128 1136.589 1.09 15 1 17.2746 4.9478 14.9050 90.000 116.851 90.000 0.128 1186.536 1.14 15 1 11.5676 5.4251 19.0000 90.000 95.662 90.000 0.129 1048.247 1.00 13 1 15.9165 7.2874 9.0599 90.000 94.044 90.000 0.130 1046.252 1.00 15 2 16.6683 5.4458 12.8848 90.000 116.550 90.000 0.130 1049.562 1.01 12 1 17.7300 7.3015 9.0622 90.000 116.537 90.000 0.131 1201.707 1.15 15 3 11.5952 8.2125 13.3274 90.000 108.758 90.000 0.133 1171.392 1.12 14 2 8.0392 16.4243 8.8925 90.000 93.925 90.000 0.135 1209.823 1.16 16 1 9.4933 16.0127 8.0143 90.000 96.753 90.000 0.135 1155.405 1.11 16 2 14.1141 5.0407 17.2360 90.000 109.572 90.000 0.136 1092.732 1.05 15 1 15.4698 5.4299 13.0898 90.000 96.378 90.000 0.137 1183.122 1.13 15 1 11.5354 5.4226 19.0005 90.000 95.458 90.000 0.137 1181.198 1.13 14 1 14.5563 5.4501 15.2036 90.000 101.672 90.000 0.137 1065.266 1.02 15 4 5.6325 16.4316 11.7293 90.000 101.098 90.000 0.138 1076.018 1.03 14 1 13.4501 5.7565 14.6582 90.000 108.539 90.000 0.138 1121.065 1.07 15 2 18.9146 10.2405 5.8051 90.000 94.429 90.000 0.138 1091.902 1.05 15 2 7.4203 11.1001 14.6114 90.000 114.868 90.000 0.139 1121.099 1.07 15 2 5.8058 10.2401 19.3504 90.000 102.964 90.000 0.139 1197.113 1.15 16 1 15.5473 5.4446 14.4013 90.000 100.885 90.000 0.140 1092.017 1.05 15 1 7.4208 11.0998 13.3187 90.000 95.494 90.000 0.140 1064.739 1.02 15 1 11.9967 16.4225 5.6315 90.000 106.331 90.000 0.140 1111.739 1.06 14 2 11.5263 5.1204 18.8579 90.000 92.703 90.000 0.140 1045.234 1.00 14 2 9.4980 6.0692 18.2679 90.000 96.991 90.000 0.140 1174.844 1.13 15 3 6.0837 18.8581 11.4698 90.000 116.771 90.000 0.140 1092.109 1.05 15 4 11.5523 5.7419 16.5203 90.000 94.718 90.000 0.141 1173.513 1.12 15 1 10.2813 18.8575 6.0760 90.000 95.008 90.000 0.141 1030.274 0.99 15 3 9.1040 16.3601 6.9458 90.000 95.193 90.000 0.141 1176.616 1.13 15 1 10.2839 18.8588 6.0924 90.000 95.253 90.000 0.141 1179.730 1.13 14 1 8.0804 16.4592 8.8977 90.000 94.493 90.000 0.141 1045.326 1.00 14 1 9.4988 6.0713 19.5298 90.000 111.857 90.000 0.142 1049.266 1.00 12 1 9.0502 7.3150 15.8849 90.000 93.837 90.000 0.142 1162.323 1.11 13 7 10.2478 12.7936 8.8931 90.000 94.515 90.000 0.143 1175.244 1.13 14 1 19.9662 5.1065 11.5681 90.000 94.842 90.000 0.144 864.666 0.83 14 1 5.8873 16.4259 9.1448 90.000 102.108 90.000 0.144 864.276 0.83 14 1 5.8902 16.4122 9.7827 90.000 113.949 90.000 0.145 1133.933 1.09 14 2 17.1415 5.7222 11.5684 90.000 92.118 90.000 0.145 1204.643 1.15 14 1 5.4457 19.2137 12.2264 90.000 109.669 90.000 0.146 952.745 0.91 14 4 5.3982 10.2397 17.2766 90.000 93.927 90.000 0.146 990.942 0.95 14 1 17.1377 5.0223 11.5181 90.000 91.682 90.000 0.146 952.911 0.91 14 1 19.7316 10.2446 5.3987 90.000 119.169 90.000 0.147 953.127 0.91 14 4 17.7406 10.2466 5.3980 90.000 103.753 90.000 0.147 1204.920 1.15 14 1 13.3565 19.2207 5.4449 90.000 120.458 90.000 0.148 1190.709 1.14 16 2 16.4138 6.2919 13.2758 90.000 119.719 90.000 0.148 1163.706 1.11 13 1 8.8920 12.8199 10.2391 90.000 94.437 90.000 0.148 1119.411 1.07 15 1 12.6971 6.6298 13.3164 90.000 93.014 90.000 0.149 1006.823 0.96 15 3 18.2055 5.2777 11.7567 90.000 116.964 90.000 0.149 1168.446 1.12 17 1 7.1548 12.0365 13.6195 90.000 94.990 90.000 0.149 1092.471 1.05 15 2 16.2911 5.2903 12.7134 90.000 94.408 90.000 0.149 981.372 0.94 13 1 14.1519 7.3659 9.4216 90.000 92.242 90.000 WARNING - WARNING - WARNING : Same solution found Nsol = 6 times, you should probably reduce the test numbers... "Best" cell with smallest Rp : ------------------------------ PROGRAM *** CELREF *** (J.LAUGIER & A.FILHOL 10/78) OBSERVABLE NUMBER : 16 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 7.1534 16.4529 8.8907 90.000 93.829 90.000 RECIPROCAL CELL : 0.14011 0.06078 0.11273 90.000 86.171 90.000 VOLUME (A**3) : 1044.048 NUMBER OF INDEPENDENT PARAMETERS : 5 FINAL VALUES : (STANDARD DEVIATIONS : 2nd LINE) ZERO LAMBDA A B C ALPHA BETA GAMMA 0.025 1.5418 7.1457 16.4270 8.8804 90.000 93.794 90.000 0.023 0.0000 0.0090 0.0192 0.0114 0.000 0.062 0.000 RECIPROCAL CELL : 0.14025 0.06088 0.11285 90.000 86.206 90.000 VOLUME (A**3) : 1040.112 H K L TH(OBS) TH-ZERO TH(CALC) DIFF. 0 2 0 10.749 10.774 10.771 0.002 1 1 0 13.501 13.526 13.538 -0.012 0 2 1 14.657 14.682 14.705 -0.024 1 0 -1 15.392 15.417 15.427 -0.010 1 1 -1 16.363 16.388 16.349 0.039 1 1 1 17.319 17.344 17.333 0.010 1 2 -1 18.825 18.850 18.853 -0.003 0 0 2 20.031 20.056 20.041 0.015 0 1 2 20.741 20.766 20.765 0.001 0 4 0 21.622 21.647 21.639 0.008 1 3 -1 22.408 22.433 22.433 0.000 1 3 1 23.124 23.149 23.169 -0.020 1 1 -2 23.514 23.539 23.560 -0.021 0 4 1 23.879 23.904 23.881 0.022 1 4 0 24.985 25.010 25.022 -0.012 2 1 0 25.550 25.575 25.568 0.007 M(20) = 25.40 F(20) = 60.33 ( 0.0104, 32) Final Rp on the .prf = 0.1468575 =============================================================================== CELL PROPOSALS sorted by increasing volume : =============================================================================== Rp Vol Vol/V1 Ind Nsol a b c alpha beta gamma 0.248 415.606 1.00 12 1 17.3180 5.2891 4.8354 90.000 110.221 90.000 0.198 470.969 1.13 12 1 5.8816 4.4069 18.2590 90.000 95.655 90.000 0.230 487.505 1.17 12 1 5.4428 6.2835 15.1553 90.000 109.853 90.000 0.245 496.260 1.19 16 2 13.9075 4.2825 8.5887 90.000 104.037 90.000 0.237 500.522 1.20 12 1 9.9643 4.4330 11.9763 90.000 108.888 90.000 0.218 509.865 1.23 12 1 5.6913 6.2843 14.2976 90.000 94.396 90.000 0.239 513.520 1.24 14 1 5.3099 5.6457 17.1432 90.000 92.268 90.000 0.237 513.689 1.24 14 1 18.1504 5.6458 5.3114 90.000 109.300 90.000 0.160 522.605 1.26 14 2 19.4201 6.0719 4.7493 90.000 111.063 90.000 0.160 522.632 1.26 14 1 18.2976 6.0717 4.7495 90.000 97.921 90.000 0.195 541.142 1.30 14 1 11.4257 5.7473 8.2706 90.000 94.876 90.000 0.216 541.978 1.30 15 2 17.2822 4.7137 6.6573 90.000 92.051 90.000 0.218 541.989 1.30 15 1 18.3022 4.7139 6.6547 90.000 109.262 90.000 0.198 544.417 1.31 12 1 9.5900 10.8459 5.8605 90.000 116.732 90.000 0.250 546.243 1.31 12 1 7.1582 4.2824 18.8176 90.000 108.744 90.000 0.179 547.978 1.32 14 1 6.5617 5.4194 15.5140 90.000 96.646 90.000 0.167 549.064 1.32 14 2 16.0849 5.4280 6.5855 90.000 107.265 90.000 0.168 549.132 1.32 14 1 6.5866 5.4288 17.5048 90.000 118.680 90.000 0.177 549.994 1.32 14 1 6.6050 5.4351 16.0485 90.000 107.322 90.000 0.230 550.505 1.32 14 1 10.9260 5.3445 9.6380 90.000 102.000 90.000 0.226 561.969 1.35 12 1 14.7118 5.1284 7.9459 90.000 110.381 90.000 0.204 576.215 1.39 13 1 16.3829 4.4325 7.9769 90.000 95.880 90.000 0.246 576.488 1.39 12 2 11.5655 5.5139 9.0787 90.000 95.295 90.000 0.244 578.183 1.39 12 1 18.9412 3.5640 9.4182 90.000 114.577 90.000 0.247 578.255 1.39 12 1 9.4099 3.5637 17.3148 90.000 95.183 90.000 0.234 580.455 1.40 13 1 9.5940 8.7476 7.0387 90.000 100.696 90.000 0.230 580.572 1.40 12 3 7.0389 8.7472 10.7978 90.000 119.160 90.000 0.220 582.595 1.40 12 1 9.1650 8.9203 7.6255 90.000 110.850 90.000 0.245 583.356 1.40 12 1 9.2527 5.4731 11.5732 90.000 95.523 90.000 0.241 585.127 1.41 13 2 9.4167 6.8878 9.5828 90.000 109.709 90.000 0.211 590.071 1.42 13 1 9.8104 13.2965 4.7073 90.000 106.059 90.000 0.245 598.230 1.44 12 1 7.8965 5.4179 14.8154 90.000 109.299 90.000 0.229 604.447 1.45 13 1 6.2385 9.4240 11.0117 90.000 110.987 90.000 0.225 788.847 1.90 13 1 9.1161 8.2177 11.7791 90.000 116.624 90.000 0.225 788.921 1.90 13 1 9.1160 8.2194 11.2065 90.000 110.024 90.000 0.241 791.573 1.90 12 1 13.7023 7.5726 8.0844 90.000 109.329 90.000 0.212 792.239 1.91 14 1 7.8603 5.1269 19.8372 90.000 97.683 90.000 0.239 792.824 1.91 13 1 10.7391 9.0960 8.5904 90.000 109.124 90.000 0.242 793.735 1.91 12 1 13.1958 13.2978 5.0159 90.000 115.604 90.000 0.213 794.642 1.91 13 1 11.5256 7.3200 9.4292 90.000 92.699 90.000 0.224 795.729 1.91 13 1 17.1980 5.1200 9.0518 90.000 93.301 90.000 0.212 797.421 1.92 14 1 13.2591 9.4198 6.4498 90.000 98.159 90.000 0.221 798.173 1.92 14 1 18.0209 5.1154 9.5777 90.000 115.307 90.000 0.224 798.473 1.92 14 1 16.4148 5.1132 9.5759 90.000 96.547 90.000 0.241 801.774 1.93 12 1 7.9628 5.8479 18.0483 90.000 107.445 90.000 0.170 802.271 1.93 13 1 10.1105 15.3975 5.5268 90.000 111.180 90.000 0.204 802.336 1.93 13 1 19.1740 5.4193 7.7466 90.000 94.615 90.000 0.239 804.277 1.94 12 1 9.6659 8.3343 11.5655 90.000 120.318 90.000 0.200 804.489 1.94 15 2 14.4293 7.2257 8.3714 90.000 112.822 90.000 0.230 809.251 1.95 12 1 13.1008 10.5602 5.8536 90.000 92.153 90.000 0.228 809.865 1.95 12 2 9.7024 15.3983 5.5787 90.000 103.663 90.000 0.228 809.897 1.95 12 1 9.9839 15.3970 5.5793 90.000 109.213 90.000 0.217 810.026 1.95 13 1 17.4740 5.4122 9.6864 90.000 117.841 90.000 0.240 810.065 1.95 12 1 9.5343 5.4167 15.7958 90.000 96.775 90.000 0.218 810.188 1.95 12 1 15.4979 5.4164 9.6975 90.000 95.576 90.000 0.199 810.836 1.95 14 2 13.8919 8.1887 7.4466 90.000 106.827 90.000 0.238 810.848 1.95 12 1 9.5325 5.4166 17.4781 90.000 116.041 90.000 0.232 811.074 1.95 12 2 9.0848 16.5754 5.4142 90.000 95.831 90.000 0.240 811.264 1.95 14 1 16.7334 5.1772 9.4959 90.000 99.541 90.000 0.195 811.363 1.95 12 1 9.7300 5.4283 15.4299 90.000 95.395 90.000 0.201 811.728 1.95 13 1 11.0239 7.6021 10.4288 90.000 111.757 90.000 0.220 812.093 1.95 14 2 5.4297 11.0848 15.1489 90.000 117.041 90.000 0.216 812.315 1.95 12 1 12.8509 5.0935 12.4135 90.000 91.349 90.000 0.245 812.756 1.96 14 1 16.6882 5.1657 9.5574 90.000 99.439 90.000 0.250 813.018 1.96 13 1 7.1404 12.0766 9.8956 90.000 107.678 90.000 0.225 813.238 1.96 13 1 10.6341 5.7507 15.0002 90.000 117.557 90.000 0.230 813.742 1.96 12 1 10.4256 7.5990 11.0714 90.000 111.914 90.000 0.225 814.069 1.96 13 2 13.7980 5.7530 10.6409 90.000 105.472 90.000 0.216 814.590 1.96 13 1 5.4478 11.0853 13.5472 90.000 95.330 90.000 0.216 814.933 1.96 13 1 5.4489 11.0852 15.0650 90.000 116.419 90.000 0.236 815.053 1.96 13 1 13.4904 9.4454 6.7167 90.000 107.764 90.000 0.239 815.610 1.96 14 1 13.5230 5.6406 10.9874 90.000 103.301 90.000 0.247 816.033 1.96 13 1 9.7790 5.4242 15.7975 90.000 103.130 90.000 0.249 816.037 1.96 13 1 9.7756 5.4215 16.5963 90.000 111.913 90.000 0.198 816.176 1.96 14 1 12.8853 5.5660 11.4143 90.000 94.432 90.000 0.230 818.029 1.97 12 1 13.7463 5.7670 10.6914 90.000 105.172 90.000 0.240 818.109 1.97 12 2 13.5872 6.3868 9.6329 90.000 101.852 90.000 0.239 818.689 1.97 12 2 15.2161 5.0324 10.8154 90.000 98.675 90.000 0.242 820.810 1.97 12 1 10.6599 5.9934 14.5268 90.000 117.823 90.000 0.215 820.864 1.98 12 1 8.6823 5.7574 16.5001 90.000 95.596 90.000 0.250 821.402 1.98 13 1 8.0096 5.4206 19.0967 90.000 97.819 90.000 0.206 821.561 1.98 13 1 12.2764 9.4274 7.1914 90.000 99.211 90.000 0.221 822.483 1.98 13 1 8.3624 5.7416 17.3853 90.000 99.825 90.000 0.220 823.092 1.98 13 2 5.2726 11.9031 13.2887 90.000 99.279 90.000 0.178 823.102 1.98 17 1 13.1688 9.4269 6.6412 90.000 93.265 90.000 0.244 823.550 1.98 12 1 9.4457 16.6998 5.5651 90.000 110.257 90.000 0.244 823.679 1.98 12 1 9.1533 16.7015 5.5656 90.000 104.515 90.000 0.176 823.730 1.98 17 3 6.6558 9.4278 15.0671 90.000 119.396 90.000 0.176 823.743 1.98 17 2 14.3981 9.4266 6.6578 90.000 114.273 90.000 0.236 823.877 1.98 13 1 5.2610 13.1571 12.0340 90.000 98.483 90.000 0.176 823.980 1.98 17 2 6.6605 9.4280 13.1424 90.000 93.211 90.000 0.246 824.823 1.98 13 1 16.8970 5.1779 9.5909 90.000 100.595 90.000 0.225 827.061 1.99 13 1 13.4731 11.9879 5.2650 90.000 103.447 90.000 0.235 828.696 1.99 13 1 9.7800 7.6987 11.4177 90.000 105.429 90.000 0.245 829.586 2.00 13 2 8.6562 15.4303 6.2772 90.000 98.329 90.000 0.224 829.805 2.00 14 1 13.7219 6.0135 10.7410 90.000 110.571 90.000 =============================================================================== CELL PROPOSALS most frequently found : =============================================================================== Rp Vol Vol/V1 Ind Nsol a b c alpha beta gamma 0.175 1030.895 1.00 15 8 13.7441 7.2688 10.6916 90.000 105.170 90.000 0.142 1162.323 1.13 13 7 10.2478 12.7936 8.8931 90.000 94.515 90.000 0.243 1041.218 1.01 13 7 5.8509 13.5960 14.1368 90.000 112.198 90.000 0.217 1106.261 1.07 17 7 6.8500 9.4279 17.2689 90.000 97.274 90.000 0.174 1032.852 1.00 17 7 13.4274 6.6309 11.7135 90.000 97.964 90.000 0.167 1158.995 1.12 14 6 12.0872 15.3619 6.2507 90.000 93.061 90.000 0.188 1119.059 1.09 15 6 15.0706 8.1874 9.4349 90.000 106.002 90.000 0.183 1161.111 1.13 15 6 12.2379 6.9925 13.6060 90.000 94.249 90.000 0.234 987.781 0.96 14 6 13.6965 5.7653 12.8842 90.000 103.860 90.000 0.199 1023.563 0.99 13 6 13.6889 11.0840 6.8340 90.000 99.201 90.000 0.241 918.606 0.89 16 6 14.4099 13.5957 5.1633 90.000 114.755 90.000 0.077 1044.048 1.01 17 6 7.1534 16.4529 8.8907 90.000 93.829 90.000 0.201 989.185 0.96 13 6 6.6141 13.4916 11.1260 90.000 94.915 90.000 0.229 1101.856 1.07 14 6 19.9934 6.4345 8.6327 90.000 97.186 90.000 0.211 1154.841 1.12 14 5 15.4678 5.5619 14.6828 90.000 113.901 90.000 0.176 1060.690 1.03 14 5 14.4480 5.9410 13.3608 90.000 112.348 90.000 0.170 1100.230 1.07 15 5 12.7543 6.5405 13.9612 90.000 109.145 90.000 0.200 979.750 0.95 16 5 10.5893 8.2077 11.8897 90.000 108.539 90.000 0.220 1169.992 1.13 15 5 16.1678 8.2205 9.4561 90.000 111.418 90.000 0.215 1160.527 1.13 15 5 13.4898 8.1382 10.9035 90.000 104.186 90.000 0.243 1054.773 1.02 13 5 15.3434 5.3316 13.7588 90.000 110.424 90.000 0.226 1115.918 1.08 12 5 12.5547 13.2985 7.4949 90.000 116.903 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 0.171 1044.048 1.00 16 6 7.1534 16.4529 8.8907 90.000 93.829 90.000 0.241 1048.349 1.00 15 1 6.0824 18.8991 10.4406 90.000 119.131 90.000 0.194 1044.010 1.00 14 2 5.5151 16.4778 11.7651 90.000 102.456 90.000 0.284 1178.481 1.13 14 3 6.8478 18.2551 10.7091 90.000 118.322 90.000 0.285 1178.607 1.13 14 2 9.5917 18.2586 6.8470 90.000 100.613 90.000 0.229 1164.102 1.11 14 2 11.6024 8.2133 12.2829 90.000 95.989 90.000 0.193 1043.280 1.00 14 3 5.5167 16.4659 11.8654 90.000 104.543 90.000 0.273 1185.506 1.14 14 1 17.2811 8.2074 8.9039 90.000 110.157 90.000 0.224 1199.685 1.15 14 1 13.1494 9.5943 10.8586 90.000 118.868 90.000 0.200 1034.683 0.99 13 1 11.6284 16.5220 5.4551 90.000 99.164 90.000 0.134 1211.202 1.16 13 1 8.3279 13.0902 11.1206 90.000 92.438 90.000 0.216 1167.818 1.12 13 3 19.6474 6.0240 9.8872 90.000 93.659 90.000 0.280 1170.658 1.12 13 1 15.6148 5.5143 15.0044 90.000 115.026 90.000 0.103 1201.707 1.15 13 3 11.5952 8.2125 13.3274 90.000 108.758 90.000 0.290 1171.500 1.12 13 1 14.9964 5.5172 16.4500 90.000 120.601 90.000 0.155 1047.686 1.00 13 1 6.0867 18.8723 9.1755 90.000 96.266 90.000 0.237 1132.730 1.08 13 1 18.9576 5.0189 11.9394 90.000 94.347 90.000 0.239 1102.927 1.06 13 1 13.2702 5.2111 18.3851 90.000 119.830 90.000 0.186 1042.436 1.00 13 1 11.0227 16.4481 5.8884 90.000 102.462 90.000 0.197 1150.747 1.10 13 1 9.6183 9.4667 12.6573 90.000 93.149 90.000 0.132 1109.670 1.06 13 1 10.9758 8.2128 12.4701 90.000 99.183 90.000 0.263 1127.055 1.08 13 1 6.2112 13.3805 14.6293 90.000 112.029 90.000 =============================================================================== THE SELECTION OF THE "BEST" CELL smallest Rp ? smallest V ? highest symmetry ? etc ? DEPENDS ON YOU, EXCLUSIVELY. =============================================================================== 17-Feb-2004 2 hour 1 min 35 Sec