Operator: A. Le Bail February 2004 Program : McMaille ICDD 43-1748 Indexing benchmark D-1 ! 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 6.712000 10.00000 13.17100 10.00000 13.58400 16.00000 14.88200 10.00000 15.49800 40.00000 16.52800 37.00000 17.43000 34.00000 18.92800 100.0000 19.80800 12.00000 20.14800 60.00000 20.85200 90.00000 22.53900 22.00000 23.68000 13.00000 23.98200 18.00000 25.08800 56.00000 25.84400 20.00000 26.55600 12.00000 27.41200 78.00000 28.27200 24.00000 29.78600 14.00000 ================================================================= McMaille version 3.04 by A. Le Bail - 2002 - alb@cristal.org ================================================================= Using generic filename : d-1-m 16-Feb-2004 11 hour 49 min 2 Sec ICDD 43-1748 Indexing benchmark D-1 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 6.612 13.3678 10.000 0.300 13.071 6.7730 10.000 0.300 13.484 6.5665 16.000 0.300 14.782 5.9927 10.000 0.300 15.398 5.7543 40.000 0.300 16.428 5.3958 37.000 0.300 17.330 5.1169 34.000 0.300 18.828 4.7131 100.000 0.300 19.708 4.5045 12.000 0.300 20.048 4.4289 60.000 0.300 20.752 4.2802 90.000 0.300 22.439 3.9621 22.000 0.300 23.580 3.7729 13.000 0.300 23.882 3.7259 18.000 0.300 24.988 3.5634 56.000 0.300 25.744 3.4605 20.000 0.300 26.456 3.3689 12.000 0.300 27.312 3.2653 78.000 0.300 28.172 3.1675 24.000 0.300 29.686 3.0093 14.000 0.300 Dmin = 2.989315 16-Feb-2004 11 hour 49 min 2 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 0.140 1041.987 1.00 17 1 8.8785 16.4274 7.1606 90.000 93.887 90.000 0.148 1151.229 1.10 18 3 18.0458 5.0921 13.0974 90.000 106.954 90.000 0.154 1140.672 1.09 16 4 13.2840 5.4216 16.3850 90.000 104.846 90.000 0.157 829.647 0.80 16 3 6.6345 12.1966 11.3202 90.000 115.080 90.000 0.161 1177.958 1.13 17 1 17.3251 5.4448 14.1857 90.000 118.324 90.000 0.162 1201.754 1.15 18 1 13.3738 6.3554 14.2162 90.000 95.973 90.000 0.162 1177.754 1.13 17 2 14.1872 5.4429 16.3786 90.000 111.376 90.000 0.163 828.948 0.80 16 1 10.3827 12.1778 6.6592 90.000 100.095 90.000 0.168 1158.036 1.11 16 1 11.8916 12.8394 7.5855 90.000 90.848 90.000 0.169 1208.413 1.16 16 1 17.3278 5.4441 14.4395 90.000 117.485 90.000 0.171 1109.577 1.06 16 2 12.6495 10.2226 9.4366 90.000 114.592 90.000 0.172 1073.877 1.03 17 3 10.1292 7.8420 13.5896 90.000 95.837 90.000 0.172 1163.068 1.12 17 1 14.3011 6.0165 14.8005 90.000 114.034 90.000 0.173 1039.965 1.00 16 1 9.0907 7.2233 15.8770 90.000 94.038 90.000 0.173 1039.982 1.00 16 1 17.7314 7.2228 9.0916 90.000 116.726 90.000 0.173 1122.349 1.08 17 3 12.7092 13.4897 7.5125 90.000 119.377 90.000 0.175 1072.115 1.03 17 1 10.1001 7.8446 13.6014 90.000 95.814 90.000 0.176 1160.247 1.11 15 1 12.9302 10.2240 9.9506 90.000 118.114 90.000 0.176 1214.056 1.17 17 1 10.2576 6.0164 19.7557 90.000 95.272 90.000 0.177 1166.039 1.12 17 1 19.6327 6.0186 9.8888 90.000 93.703 90.000 0.178 1206.314 1.16 16 1 16.6824 5.4285 14.4634 90.000 112.930 90.000 0.179 1106.699 1.06 16 2 7.4116 11.0862 13.5550 90.000 96.455 90.000 0.181 1216.815 1.17 15 1 11.5318 8.2156 13.7608 90.000 111.038 90.000 0.182 1047.231 1.01 16 1 8.8783 16.6070 7.1175 90.000 93.705 90.000 0.182 1216.480 1.17 15 1 11.5318 8.2154 14.4348 90.000 117.184 90.000 0.182 1157.839 1.11 16 1 9.9475 10.2251 12.0128 90.000 108.631 90.000 0.184 1029.904 0.99 15 1 11.6504 16.4417 5.4452 90.000 99.106 90.000 0.184 878.489 0.84 17 1 19.8368 4.8996 10.3866 90.000 119.514 90.000 0.184 1199.703 1.15 17 1 13.1834 9.5920 10.8632 90.000 119.152 90.000 0.184 1175.065 1.13 13 1 18.6881 10.9319 5.7771 90.000 95.370 90.000 0.184 864.250 0.83 15 1 9.7713 16.4253 5.8885 90.000 113.870 90.000 0.185 937.888 0.90 15 3 10.3780 11.9809 7.6353 90.000 98.912 90.000 0.185 1029.839 0.99 15 1 5.4450 16.4416 12.0538 90.000 107.380 90.000 0.185 950.836 0.91 16 1 5.3977 10.2247 19.7311 90.000 119.171 90.000 0.185 951.003 0.91 16 2 17.7388 10.2256 5.3981 90.000 103.774 90.000 0.185 950.877 0.91 16 1 5.3988 10.2233 17.2680 90.000 93.896 90.000 0.186 937.838 0.90 15 1 7.6346 11.9814 11.8920 90.000 120.442 90.000 0.186 1215.957 1.17 15 1 11.6245 6.1098 17.3094 90.000 98.469 90.000 0.187 1188.322 1.14 17 1 9.4634 7.7591 16.5154 90.000 101.505 90.000 0.187 897.355 0.86 14 1 17.4766 5.0023 10.3934 90.000 99.030 90.000 0.188 1038.192 1.00 15 2 7.5814 7.2639 19.1643 90.000 100.357 90.000 0.188 1135.576 1.09 16 1 13.1312 8.2133 10.5583 90.000 94.254 90.000 0.188 1094.998 1.05 15 1 14.7367 7.1569 10.4240 90.000 95.140 90.000 0.189 1062.442 1.02 18 1 11.9020 13.1502 6.8260 90.000 96.036 90.000 0.189 1110.612 1.07 17 2 11.8002 7.8427 13.1938 90.000 114.553 90.000 0.189 1110.596 1.07 17 7 11.7996 7.8430 13.5622 90.000 117.765 90.000 0.189 1128.311 1.08 15 3 12.3880 6.0351 17.3512 90.000 119.566 90.000 0.189 1221.520 1.17 15 1 16.2070 6.1456 12.3516 90.000 96.825 90.000 0.189 1128.218 1.08 15 2 15.5700 6.0347 12.3874 90.000 104.227 90.000 "Best" cell with smallest Rp : ------------------------------ PROGRAM *** CELREF *** (J.LAUGIER & A.FILHOL 10/78) OBSERVABLE NUMBER : 15 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 8.8785 16.4274 7.1606 90.000 93.887 90.000 RECIPROCAL CELL : 0.11289 0.06087 0.13997 90.000 86.113 90.000 VOLUME (A**3) : 1041.987 NUMBER OF INDEPENDENT PARAMETERS : 5 FINAL VALUES : (STANDARD DEVIATIONS : 2nd LINE) ZERO LAMBDA A B C ALPHA BETA GAMMA 0.064 1.5418 8.8500 16.3941 7.1327 90.000 93.828 90.000 0.036 0.0000 0.0145 0.0190 0.0197 0.000 0.051 0.000 RECIPROCAL CELL : 0.11325 0.06100 0.14051 90.000 86.172 90.000 VOLUME (A**3) : 1032.564 H K L TH(OBS) TH-ZERO TH(CALC) DIFF. 0 1 1 13.484 13.548 13.563 -0.015 1 0 -1 15.398 15.462 15.460 0.002 0 2 1 16.428 16.492 16.495 -0.003 1 1 1 17.330 17.394 17.380 0.014 1 2 -1 18.828 18.892 18.893 -0.001 1 2 1 19.708 19.772 19.767 0.005 2 0 0 20.048 20.112 20.111 0.001 2 1 0 20.752 20.816 20.836 -0.020 1 3 -1 22.439 22.503 22.480 0.023 2 1 -1 23.580 23.644 23.625 0.019 1 4 0 23.882 23.946 23.936 0.010 0 4 1 24.988 25.052 25.072 -0.020 1 4 1 27.312 27.376 27.376 0.000 2 3 -1 28.172 28.236 28.260 -0.024 2 4 0 29.686 29.750 29.742 0.008 M(20) = 24.98 F(20) = 50.64 ( 0.0082, 48) Final Rp on the .prf = 0.2246479 =============================================================================== CELL PROPOSALS sorted by increasing volume : =============================================================================== Rp Vol Vol/V1 Ind Nsol a b c alpha beta gamma 0.211 520.758 1.00 14 1 5.5069 16.4375 5.8908 90.000 102.418 90.000 0.230 802.126 1.54 16 2 8.3757 7.2066 14.4225 90.000 112.868 90.000 0.231 802.249 1.54 16 1 8.3778 7.2070 13.5727 90.000 101.780 90.000 0.209 812.781 1.56 16 3 14.1059 11.0847 5.4416 90.000 107.203 90.000 0.208 812.807 1.56 16 4 5.4419 11.0849 13.5339 90.000 95.382 90.000 0.249 817.749 1.57 15 1 7.6818 6.0305 17.9507 90.000 100.461 90.000 0.249 817.779 1.57 15 1 18.1980 6.0306 7.6821 90.000 104.068 90.000 0.225 818.012 1.57 16 1 14.4122 5.7599 10.2607 90.000 106.184 90.000 0.235 820.887 1.58 15 1 8.8754 7.8427 11.8550 90.000 95.850 90.000 0.227 824.034 1.58 17 3 11.9476 7.8162 8.8697 90.000 95.815 90.000 0.249 828.217 1.59 14 1 17.8830 5.6271 8.7155 90.000 109.207 90.000 0.163 828.948 1.59 16 1 10.3827 12.1778 6.6592 90.000 100.095 90.000 0.248 829.592 1.59 12 1 9.0926 5.7565 17.7383 90.000 116.682 90.000 0.157 829.647 1.59 16 3 6.6345 12.1966 11.3202 90.000 115.080 90.000 0.245 830.097 1.59 12 1 9.0941 5.7606 15.8858 90.000 94.094 90.000 0.247 831.626 1.60 14 2 11.3181 6.0157 12.8704 90.000 108.373 90.000 0.229 834.214 1.60 13 2 15.7075 7.1367 8.2674 90.000 115.825 90.000 0.229 834.335 1.60 13 1 14.2109 7.1381 8.2668 90.000 95.760 90.000 0.243 837.751 1.61 14 1 6.7132 13.0611 10.2585 90.000 111.350 90.000 0.240 838.086 1.61 14 1 14.2919 9.7958 6.0024 90.000 94.196 90.000 0.239 838.229 1.61 14 1 6.0036 9.7957 15.0915 90.000 109.187 90.000 0.247 839.655 1.61 13 1 19.8415 5.4465 7.8385 90.000 97.591 90.000 0.241 844.454 1.62 13 2 11.6126 7.1060 10.3513 90.000 98.653 90.000 0.235 848.146 1.63 15 2 14.6820 5.8970 10.7213 90.000 113.978 90.000 0.236 848.291 1.63 15 1 10.7207 5.8981 14.2328 90.000 109.510 90.000 0.207 854.052 1.64 16 3 5.7605 11.2856 14.5939 90.000 115.819 90.000 0.209 854.198 1.64 16 2 5.7620 11.2874 13.1472 90.000 92.591 90.000 0.221 856.227 1.64 15 2 12.1022 6.5566 10.8708 90.000 96.961 90.000 0.204 857.939 1.65 14 2 9.0870 16.4073 5.8968 90.000 102.620 90.000 0.205 858.118 1.65 14 1 5.8979 16.4084 9.6917 90.000 113.805 90.000 0.211 860.653 1.65 15 1 9.1383 16.3263 5.9033 90.000 102.261 90.000 0.184 864.250 1.66 15 1 9.7713 16.4253 5.8885 90.000 113.870 90.000 0.246 872.675 1.68 15 1 13.9117 8.8094 7.3133 90.000 103.178 90.000 0.247 872.906 1.68 15 1 14.1648 8.8115 7.3132 90.000 107.001 90.000 0.249 876.417 1.68 13 1 10.6035 12.8403 6.8593 90.000 110.208 90.000 0.184 878.489 1.69 17 1 19.8368 4.8996 10.3866 90.000 119.514 90.000 0.222 882.685 1.70 16 1 12.1706 13.4238 5.9167 90.000 114.057 90.000 0.238 882.881 1.70 15 1 10.2823 8.7483 10.7065 90.000 113.547 90.000 0.241 885.317 1.70 16 1 7.2839 9.0289 14.1244 90.000 107.620 90.000 0.201 885.588 1.70 16 3 12.1379 13.4730 5.9296 90.000 114.038 90.000 0.200 885.589 1.70 16 4 5.9290 13.4748 11.1286 90.000 95.080 90.000 0.220 886.216 1.70 14 1 11.1349 5.7909 13.9679 90.000 100.278 90.000 0.226 889.414 1.71 16 1 13.5210 5.5314 11.8938 90.000 90.943 90.000 0.244 891.693 1.71 14 3 17.1342 5.4049 10.3945 90.000 112.132 90.000 0.248 892.658 1.71 12 1 16.3409 7.1271 8.8584 90.000 120.089 90.000 0.249 892.692 1.71 12 1 12.9234 7.1273 9.7542 90.000 96.486 90.000 0.239 893.878 1.72 14 1 11.2197 5.1298 15.5767 90.000 94.392 90.000 0.227 894.692 1.72 15 2 17.7636 7.0612 7.1500 90.000 93.966 90.000 0.227 894.704 1.72 15 3 7.1495 7.0625 18.6808 90.000 108.463 90.000 0.227 894.839 1.72 15 2 19.6015 7.0629 7.1500 90.000 115.313 90.000 0.246 896.866 1.72 15 2 11.4683 6.5724 12.4112 90.000 106.519 90.000 0.187 897.355 1.72 14 1 17.4766 5.0023 10.3934 90.000 99.030 90.000 0.247 898.930 1.73 14 1 17.6852 5.4688 9.5104 90.000 102.234 90.000 0.226 903.337 1.73 15 2 17.1573 6.9205 7.6240 90.000 93.738 90.000 0.227 903.340 1.73 15 1 7.6238 6.9209 18.3156 90.000 110.811 90.000 0.250 905.769 1.74 15 1 17.7214 7.8422 6.5284 90.000 93.311 90.000 0.245 905.970 1.74 16 2 12.1203 6.7889 11.1634 90.000 99.499 90.000 0.204 911.077 1.75 16 7 13.3941 7.2069 9.5146 90.000 97.263 90.000 0.246 911.142 1.75 14 1 8.1823 19.8135 5.6467 90.000 95.555 90.000 0.244 916.908 1.76 13 1 10.4479 9.7919 9.0115 90.000 95.980 90.000 0.233 917.339 1.76 13 1 6.6199 12.8405 11.5183 90.000 110.457 90.000 0.250 919.502 1.77 15 1 13.3007 7.1824 10.7537 90.000 116.485 90.000 0.226 922.069 1.77 15 1 14.5607 6.4645 9.8069 90.000 92.711 90.000 0.248 922.975 1.77 13 1 8.8190 19.4118 6.2061 90.000 119.689 90.000 0.248 923.114 1.77 13 1 6.2059 19.4143 7.8790 90.000 103.485 90.000 0.236 923.718 1.77 14 1 9.8078 6.4866 14.5378 90.000 92.883 90.000 0.246 925.022 1.78 14 2 7.6738 6.8042 18.2632 90.000 104.064 90.000 0.247 925.099 1.78 14 2 7.6733 6.8051 18.0095 90.000 100.356 90.000 0.217 927.144 1.78 14 1 9.7201 6.2131 15.4218 90.000 95.443 90.000 0.217 927.506 1.78 14 1 9.7216 6.2153 17.4322 90.000 118.290 90.000 0.224 927.852 1.78 15 1 16.6599 5.3656 10.6829 90.000 103.680 90.000 0.224 927.852 1.78 15 3 17.5355 5.3654 10.6836 90.000 112.619 90.000 0.234 929.028 1.78 13 2 11.6584 7.7677 11.0823 90.000 112.227 90.000 0.222 930.141 1.79 14 4 13.7317 6.3054 11.4883 90.000 110.756 90.000 0.218 930.451 1.79 14 1 13.2150 6.1082 12.1401 90.000 108.287 90.000 0.200 931.326 1.79 15 3 11.6429 6.5556 12.5713 90.000 103.925 90.000 0.240 932.132 1.79 13 2 7.5590 12.0381 10.3780 90.000 99.232 90.000 0.240 932.134 1.79 13 1 7.5590 12.0378 11.8196 90.000 119.924 90.000 0.225 933.250 1.79 16 3 10.7635 12.8408 6.9533 90.000 103.811 90.000 0.225 933.475 1.79 16 1 6.9528 12.8419 11.3373 90.000 112.756 90.000 0.239 933.667 1.79 15 1 12.3903 6.7411 11.4373 90.000 102.214 90.000 0.246 933.710 1.79 15 1 11.6941 6.5311 12.6193 90.000 104.356 90.000 0.240 936.605 1.80 14 2 11.9479 8.2160 10.0990 90.000 109.131 90.000 0.241 936.613 1.80 14 2 12.8703 8.2161 10.0991 90.000 118.711 90.000 0.227 937.243 1.80 13 1 6.3393 8.8568 18.8524 90.000 117.691 90.000 0.215 937.539 1.80 14 1 17.8035 5.3758 10.3931 90.000 109.518 90.000 0.186 937.838 1.80 15 1 7.6346 11.9814 11.8920 90.000 120.442 90.000 0.185 937.888 1.80 15 3 10.3780 11.9809 7.6353 90.000 98.912 90.000 0.243 938.112 1.80 13 1 13.0621 5.7135 14.0906 90.000 116.862 90.000 0.235 938.255 1.80 15 1 5.3916 10.0847 17.2974 90.000 93.969 90.000 0.243 940.290 1.81 13 1 5.1516 15.8572 12.0132 90.000 106.634 90.000 0.207 943.737 1.81 16 3 12.1926 6.9854 11.2689 90.000 100.489 90.000 0.210 944.854 1.81 15 2 15.6517 8.9319 7.0514 90.000 106.567 90.000 0.210 944.979 1.81 16 2 15.2266 8.9314 7.0508 90.000 99.768 90.000 0.218 945.629 1.82 16 1 11.2411 7.0117 12.1932 90.000 100.279 90.000 0.237 949.193 1.82 15 2 13.2621 5.3861 13.3243 90.000 94.214 90.000 0.235 949.492 1.82 16 1 7.9320 9.4264 14.5540 90.000 119.247 90.000 0.240 949.816 1.82 13 2 8.0532 14.1385 9.1219 90.000 113.866 90.000 0.221 950.468 1.83 15 1 13.0983 9.4261 7.8528 90.000 101.386 90.000 0.220 950.795 1.83 15 5 7.8530 9.4291 13.8766 90.000 112.281 90.000 0.185 950.836 1.83 16 1 5.3977 10.2247 19.7311 90.000 119.171 90.000 0.185 950.877 1.83 16 1 5.3988 10.2233 17.2680 90.000 93.896 90.000 0.185 951.003 1.83 16 2 17.7388 10.2256 5.3981 90.000 103.774 90.000 0.242 951.588 1.83 14 2 5.9832 8.8276 18.0468 90.000 93.325 90.000 0.210 952.206 1.83 16 5 9.8870 10.2171 10.8141 90.000 119.348 90.000 0.233 953.893 1.83 14 1 16.3890 10.1139 6.3879 90.000 115.725 90.000 0.201 953.949 1.83 14 1 13.2997 5.0878 14.9795 90.000 109.753 90.000 0.241 956.680 1.84 14 1 7.3443 10.2489 12.7201 90.000 92.290 90.000 0.212 958.084 1.84 14 1 5.9768 8.8073 18.2296 90.000 93.215 90.000 0.212 959.182 1.84 14 1 5.9754 8.8058 18.8921 90.000 105.223 90.000 0.212 959.296 1.84 15 1 19.5259 8.8058 5.9753 90.000 110.978 90.000 0.226 959.897 1.84 15 1 10.1191 8.2097 12.0823 90.000 106.995 90.000 0.229 960.265 1.84 15 3 10.1231 8.2033 13.3161 90.000 119.729 90.000 0.224 961.087 1.85 17 1 13.3160 5.5258 13.0893 90.000 93.733 90.000 0.210 963.413 1.85 15 5 16.1926 8.7481 7.1740 90.000 108.554 90.000 0.209 963.497 1.85 15 2 15.4835 8.7477 7.1750 90.000 97.504 90.000 0.232 965.490 1.85 15 2 6.0313 12.8406 13.0693 90.000 107.467 90.000 0.223 965.970 1.85 13 2 14.7406 10.2277 6.4159 90.000 92.977 90.000 0.223 966.180 1.86 13 2 6.4118 10.2337 16.3799 90.000 115.979 90.000 0.223 966.302 1.86 13 1 6.4140 10.2333 15.7682 90.000 110.988 90.000 0.244 967.550 1.86 14 1 12.0060 5.6546 14.4052 90.000 98.364 90.000 0.217 968.099 1.86 14 1 17.5418 5.1624 10.8762 90.000 100.609 90.000 0.232 968.267 1.86 15 1 14.8446 5.6674 13.0807 90.000 118.376 90.000 0.222 968.357 1.86 13 1 14.2808 6.2773 10.8101 90.000 92.194 90.000 0.241 969.226 1.86 14 1 6.0350 12.8084 12.7085 90.000 99.375 90.000 0.242 976.643 1.88 15 3 7.5092 10.1284 13.7607 90.000 111.065 90.000 =============================================================================== CELL PROPOSALS most frequently found : =============================================================================== Rp Vol Vol/V1 Ind Nsol a b c alpha beta gamma 0.204 911.077 1.00 16 7 13.3941 7.2069 9.5146 90.000 97.263 90.000 0.232 1123.766 1.23 17 7 11.9401 13.5394 7.0868 90.000 101.217 90.000 0.208 1079.210 1.18 16 7 8.2283 11.5085 11.4374 90.000 94.840 90.000 0.189 1110.596 1.22 17 7 11.7996 7.8430 13.5622 90.000 117.765 90.000 0.239 1138.169 1.25 14 6 17.8087 6.1003 10.7846 90.000 103.725 90.000 0.246 1046.737 1.15 15 6 12.8897 11.1696 8.1397 90.000 116.722 90.000 0.210 963.413 1.06 15 5 16.1926 8.7481 7.1740 90.000 108.554 90.000 0.198 1131.860 1.24 18 5 11.1731 13.4747 7.5778 90.000 97.207 90.000 0.219 1185.267 1.30 16 5 12.2041 12.0379 8.0855 90.000 93.778 90.000 0.215 1134.288 1.24 16 5 10.3947 5.5700 19.6656 90.000 94.992 90.000 0.232 1171.028 1.29 15 5 12.0202 5.6106 17.3879 90.000 93.011 90.000 0.245 1081.901 1.19 13 5 10.7364 7.1270 14.7846 90.000 106.993 90.000 0.229 1152.486 1.26 16 5 12.2624 14.3921 6.9583 90.000 110.201 90.000 0.227 1144.423 1.26 15 5 10.3961 9.1615 12.3453 90.000 103.268 90.000 0.243 1006.142 1.10 15 5 8.1474 9.4254 13.2026 90.000 97.074 90.000 0.209 1015.904 1.12 15 5 12.9706 6.5688 12.0444 90.000 98.121 90.000 0.229 1043.137 1.14 14 5 10.6010 11.1487 9.3396 90.000 109.087 90.000 0.217 1185.161 1.30 15 5 13.7472 14.9276 6.5307 90.000 117.831 90.000 0.206 1080.477 1.19 18 5 5.9571 13.5528 13.6240 90.000 100.792 90.000 0.210 952.206 1.05 16 5 9.8870 10.2171 10.8141 90.000 119.348 90.000 0.220 950.795 1.04 15 5 7.8530 9.4291 13.8766 90.000 112.281 90.000 0.222 1018.109 1.12 15 5 8.2854 11.9945 10.2528 90.000 92.286 90.000 0.208 812.807 0.89 16 4 5.4419 11.0849 13.5339 90.000 95.382 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 0.283 1190.419 1.00 15 2 11.1900 17.7142 6.8605 90.000 118.912 90.000 0.199 1041.987 0.88 15 1 8.8785 16.4274 7.1606 90.000 93.887 90.000 0.183 937.888 0.79 15 3 10.3780 11.9809 7.6353 90.000 98.912 90.000 0.198 1107.944 0.93 15 2 15.1257 5.9934 13.5231 90.000 115.344 90.000 0.186 1109.577 0.93 15 2 12.6495 10.2226 9.4366 90.000 114.592 90.000 0.267 1150.467 0.97 15 1 14.5800 13.4994 6.3671 90.000 113.360 90.000 0.172 1173.254 0.99 15 1 8.8916 8.1507 16.4726 90.000 100.646 90.000 0.241 1189.864 1.00 15 4 12.8463 8.8566 11.1875 90.000 110.804 90.000 0.241 1189.548 1.00 15 1 13.7148 8.8549 11.1866 90.000 118.883 90.000 0.186 937.838 0.79 15 1 7.6346 11.9814 11.8920 90.000 120.442 90.000 0.276 1208.413 1.02 15 1 17.3278 5.4441 14.4395 90.000 117.485 90.000 0.141 1163.068 0.98 14 1 14.3011 6.0165 14.8005 90.000 114.034 90.000 0.223 1026.455 0.86 14 2 10.0245 9.4676 10.8182 90.000 91.343 90.000 0.204 1086.862 0.91 14 4 16.3254 8.8710 7.5055 90.000 90.798 90.000 0.233 878.489 0.74 14 1 19.8368 4.8996 10.3866 90.000 119.514 90.000 0.107 1110.612 0.93 14 2 11.8002 7.8427 13.1938 90.000 114.553 90.000 0.252 933.475 0.78 14 1 6.9528 12.8419 11.3373 90.000 112.756 90.000 0.247 1158.189 0.97 14 1 9.3539 16.4297 7.6576 90.000 100.214 90.000 0.202 1146.656 0.96 14 2 12.9153 6.5687 15.4631 90.000 119.064 90.000 0.274 1164.676 0.98 14 2 17.6399 8.3864 8.1114 90.000 103.929 90.000 0.116 1110.596 0.93 14 7 11.7996 7.8430 13.5622 90.000 117.765 90.000 0.274 1164.477 0.98 14 4 8.1111 8.3857 17.5525 90.000 102.742 90.000 0.214 1072.115 0.90 14 1 10.1001 7.8446 13.6014 90.000 95.814 90.000 0.217 828.948 0.70 14 1 10.3827 12.1778 6.6592 90.000 100.095 90.000 0.187 1038.192 0.87 14 2 7.5814 7.2639 19.1643 90.000 100.357 90.000 0.200 1086.826 0.91 14 3 18.0628 8.8708 7.5055 90.000 115.349 90.000 0.200 1013.117 0.85 14 1 18.3164 7.7610 7.6248 90.000 110.819 90.000 0.186 1039.965 0.87 14 1 9.0907 7.2233 15.8770 90.000 94.038 90.000 0.271 1186.203 1.00 14 3 14.9557 5.8196 13.7515 90.000 97.658 90.000 0.279 1059.894 0.89 14 2 13.5788 5.5287 16.2944 90.000 119.953 90.000 0.186 1005.623 0.84 14 2 8.4953 6.5684 18.7529 90.000 106.054 90.000 0.244 1108.401 0.93 14 2 10.1430 6.3829 17.2566 90.000 97.202 90.000 0.195 1214.056 1.02 14 1 10.2576 6.0164 19.7557 90.000 95.272 90.000 0.264 1223.511 1.03 14 1 16.2864 8.2124 9.2038 90.000 96.325 90.000 0.136 1070.598 0.90 14 1 13.5826 6.5636 12.0417 90.000 94.232 90.000 0.207 1160.247 0.97 14 1 12.9302 10.2240 9.9506 90.000 118.114 90.000 0.187 1039.982 0.87 14 1 17.7314 7.2228 9.0916 90.000 116.726 90.000 0.222 1191.782 1.00 14 2 13.7519 8.8470 11.1910 90.000 118.917 90.000 0.192 1026.934 0.86 14 1 18.6171 6.4445 9.4646 90.000 115.264 90.000 0.212 1062.442 0.89 14 1 11.9020 13.1502 6.8260 90.000 96.036 90.000 0.263 1122.349 0.94 14 3 12.7092 13.4897 7.5125 90.000 119.377 90.000 0.187 1151.229 0.97 14 3 18.0458 5.0921 13.0974 90.000 106.954 90.000 0.274 1177.385 0.99 14 4 11.1443 7.5693 13.9661 90.000 92.011 90.000 0.214 1140.672 0.96 14 4 13.2840 5.4216 16.3850 90.000 104.846 90.000 0.282 1180.377 0.99 14 2 13.1863 6.7372 14.4532 90.000 113.178 90.000 0.224 1136.896 0.96 14 3 12.2173 6.0009 15.5132 90.000 91.605 90.000 0.190 1216.604 1.02 14 1 6.7502 13.5646 13.7343 90.000 104.664 90.000 0.183 829.647 0.70 14 3 6.6345 12.1966 11.3202 90.000 115.080 90.000 0.215 1067.770 0.90 14 1 7.6992 7.8285 18.2914 90.000 104.415 90.000 0.221 1033.468 0.87 14 1 9.0296 5.7890 19.7801 90.000 91.755 90.000 0.105 1216.684 1.02 14 1 12.0537 13.1338 7.7197 90.000 95.405 90.000 0.204 1086.771 0.91 14 1 7.5041 8.8717 17.8719 90.000 114.021 90.000 =============================================================================== THE SELECTION OF THE "BEST" CELL smallest Rp ? smallest V ? highest symmetry ? etc ? DEPENDS ON YOU, EXCLUSIVELY. =============================================================================== 17-Feb-2004 8 hour 21 min 17 Sec