UPPW-4 Black box mode : either C-centered monoclinic or triclinic with half volume (both are known in SSZ-35 derived materials). Monoclinic cells 0.041 1886.588 1.00 20 6 14.7209 18.3952 7.4413 90.000 110.570 90.000 0.041 1886.746 1.00 20 7 13.9698 18.3955 7.4410 90.000 99.359 90.000 Triclinic cells 0.028 940.593 1.00 20 1 13.1221 11.4986 7.4495 84.182 118.850 106.974 ================================================================= McMaille version 3.04 by A. Le Bail - 2002 - alb@cristal.org ================================================================= Using generic filename : 51-1595 19-Oct-2003 17 hour 17 min 58 Sec 51-1594 Wavelength : 1.54180 Zeropoint : 0.0000 =============================================================================== -- Black box Monte Carlo search -- =============================================================================== Width of the columnar profile shape, W = 0.3002 Max non-indexed reflections, NIND = 2 Min/Max a,b,c, V 2.000000 30.00000 8.000000 27000.00 Min/Max volumes 8.000000 27000.00 Min/Max Rp, Rmaxref 2.0000000E-02 0.1500000 0.4000000 Steps on (a,b,c) and angles 2.0000000E-02 5.0000001E-02 N of runs in cubic : 1 N of runs in hex/tetragonal : 10 N of runs in orthorhombic : 10x4 N of runs in monoclinic : 20x4 N of runs in triclinic : 20x4 Nmax of MC events in cubic 10000.0000000000 Nmax of MC events in tetra/hexa/rh 200000.000000000 Nmax of MC events in orthorhombic 2000000.00000000 Nmax of MC events in monoclinic 8000000.00000000 Nmax of MC events in triclinic 80000000.0000000 2-THETA d(A) Iobs W 8.010 11.0375 100.000 0.300 9.620 9.1936 3.000 0.300 12.070 7.3324 2.000 0.300 12.840 6.8944 1.000 0.300 13.580 6.5203 2.000 0.300 15.420 5.7462 14.000 0.300 15.830 5.5982 8.000 0.300 16.100 5.5050 9.000 0.300 18.820 4.7150 11.000 0.300 19.040 4.6611 22.000 0.300 19.300 4.5988 52.000 0.300 19.920 4.4571 27.000 0.300 20.570 4.3177 2.000 0.300 21.620 4.1103 8.000 0.300 22.830 3.8951 22.000 0.300 23.260 3.8241 9.000 0.300 24.220 3.6746 5.000 0.300 24.540 3.6274 13.000 0.300 24.950 3.5688 15.000 0.300 25.280 3.5229 13.000 0.300 Dmin = 3.502914 19-Oct-2003 17 hour 17 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 0.041 1886.588 1.00 20 6 14.7209 18.3952 7.4413 90.000 110.570 90.000 0.041 1886.746 1.00 20 7 13.9698 18.3955 7.4410 90.000 99.359 90.000 0.067 1902.369 1.01 19 3 7.5036 13.7965 18.8596 90.000 102.999 90.000 0.067 1902.389 1.01 19 4 18.6615 13.7965 7.5042 90.000 100.051 90.000 0.069 1985.736 1.05 19 1 7.8320 13.7828 18.4468 90.000 94.272 90.000 0.070 1984.093 1.05 19 3 7.8111 13.7809 18.4813 90.000 94.185 90.000 0.070 1891.530 1.00 20 7 18.7141 13.7836 7.4600 90.000 100.589 90.000 0.070 1891.716 1.00 20 3 18.8308 13.7836 7.4608 90.000 102.346 90.000 0.074 1915.680 1.02 20 2 14.0572 18.3956 7.5559 90.000 101.349 90.000 0.074 1915.700 1.02 20 2 14.5923 18.3954 7.5557 90.000 109.171 90.000 0.076 1902.055 1.01 20 2 7.5120 18.3530 14.7086 90.000 110.286 90.000 0.076 1918.126 1.02 20 2 14.1016 18.3798 7.5642 90.000 101.937 90.000 0.076 1846.625 0.98 19 3 18.3974 13.7821 7.2836 90.000 90.746 90.000 0.076 1904.170 1.01 20 5 14.0055 18.3725 7.5122 90.000 99.908 90.000 0.076 1917.711 1.02 20 1 14.5586 18.3756 7.5641 90.000 108.616 90.000 0.082 1907.521 1.01 19 1 7.5232 13.7837 18.8924 90.000 103.176 90.000 0.083 1914.100 1.01 20 2 7.5489 18.3787 14.5059 90.000 107.992 90.000 0.083 1636.731 0.87 18 4 12.7545 7.0500 18.3364 90.000 96.935 90.000 0.083 1972.738 1.05 20 3 14.6355 18.3953 7.7812 90.000 109.663 90.000 0.083 1972.819 1.05 20 4 14.0745 18.3953 7.7817 90.000 101.703 90.000 0.085 1932.212 1.02 20 5 7.6359 18.2679 14.1920 90.000 102.571 90.000 0.085 1931.937 1.02 20 2 7.6358 18.2641 14.5796 90.000 108.166 90.000 0.086 1936.211 1.03 20 3 7.6527 18.2629 14.2008 90.000 102.692 90.000 0.087 1908.814 1.01 19 2 14.3905 18.3955 7.5291 90.000 106.723 90.000 0.087 1907.121 1.01 20 1 11.0559 9.1716 18.8420 90.000 93.452 90.000 0.087 1908.660 1.01 19 1 14.1926 18.3953 7.5287 90.000 103.822 90.000 0.087 1986.648 1.05 18 1 17.8485 6.0987 19.0175 90.000 106.323 90.000 0.088 1651.427 0.88 18 3 6.5121 13.7859 18.9339 90.000 103.701 90.000 0.088 2019.703 1.07 19 1 7.9662 18.3766 14.9252 90.000 112.425 90.000 0.088 1651.692 0.88 18 2 6.5123 13.7875 18.5070 90.000 96.295 90.000 0.090 1890.167 1.00 19 4 9.3475 18.3227 11.0676 90.000 94.322 90.000 WARNING - WARNING - WARNING : Same solution found Nsol = 6 times, you should probably reduce the test numbers... Triclinic cells 0.028 940.593 1.00 20 1 13.1221 11.4986 7.4495 84.182 118.850 106.974 0.049 969.080 1.03 18 2 11.6167 11.5770 7.6429 82.866 81.878 104.964 0.058 936.123 1.00 20 1 11.5641 11.3608 7.5084 95.838 97.830 104.599 0.061 924.777 0.98 20 1 13.1231 11.4859 7.3439 96.641 119.089 73.037 0.063 861.368 0.92 19 1 9.5389 11.6061 8.2375 78.395 96.633 77.851 0.063 938.133 1.00 19 1 12.9325 12.9597 7.5148 60.778 117.497 90.831 0.064 922.849 0.98 18 1 11.6353 11.4033 7.3846 96.348 89.773 71.533 0.064 951.787 1.01 20 1 11.5709 11.6437 7.4535 96.496 84.661 74.165 0.064 951.722 1.01 20 1 11.5709 13.0952 7.4540 62.054 84.653 72.795 0.066 959.945 1.02 19 1 13.7647 10.0657 8.9090 75.906 114.908 72.026 0.066 960.069 1.02 19 1 12.8650 8.9111 10.0655 104.084 60.082 103.999 0.067 925.816 0.98 20 2 13.1396 12.9143 7.3504 117.918 119.215 88.898 0.068 943.317 1.00 20 1 14.6687 11.4078 7.5309 96.027 69.342 58.954 0.068 965.560 1.03 18 1 10.6387 11.9599 8.4172 92.008 77.655 68.464 0.069 988.272 1.05 18 1 15.5704 12.5755 6.0592 83.422 114.280 113.722 0.069 962.330 1.02 18 1 12.0552 9.2439 9.8468 106.683 92.408 66.718 0.070 920.314 0.98 20 1 11.3398 11.5403 7.3725 83.638 94.141 74.838 "Best" cell with smallest Rp : ------------------------------ PROGRAM *** CELREF *** (J.LAUGIER & A.FILHOL 10/78) OBSERVABLE NUMBER : 20 ITERATION NUMBER : 10 REFINEMENT CONSTRAINTS : NO INITIAL VALUES : ZERO LAMBDA A B C ALPHA BETA GAMMA 1. 0. 1. 1. 1. 1. 1. 1. 0.000 1.5418 13.1221 11.4986 7.4495 84.182 118.850 106.974 RECIPROCAL CELL : 0.09060 0.09103 0.15343 87.298 61.576 73.806 VOLUME (A**3) : 940.592 NUMBER OF INDEPENDENT PARAMETERS : 7 FINAL VALUES : (STANDARD DEVIATIONS : 2nd LINE) ZERO LAMBDA A B C ALPHA BETA GAMMA 0.009 1.5418 13.1043 11.5237 7.4428 84.243 118.792 106.960 0.012 0.0000 0.0103 0.0164 0.0052 0.077 0.034 0.056 RECIPROCAL CELL : 0.09068 0.09083 0.15349 87.252 61.619 73.791 VOLUME (A**3) : 941.070 H K L TH(OBS) TH-ZERO TH(CALC) DIFF. 1 0 0 8.010 8.019 8.017 0.002 1 -1 0 9.620 9.629 9.638 -0.009 1 0 -1 12.070 12.079 12.054 0.025 1 1 0 12.840 12.849 12.850 -0.001 1 -1 -1 13.580 13.589 13.585 0.004 2 -1 -1 15.420 15.429 15.443 -0.014 2 -1 0 15.830 15.839 15.839 -0.001 0 1 1 16.100 16.109 16.136 -0.027 1 0 1 18.820 18.829 18.827 0.002 2 1 -1 19.040 19.049 19.054 -0.005 2 -2 -1 19.300 19.309 19.297 0.012 2 1 0 19.920 19.929 19.920 0.009 3 -1 -1 20.570 20.579 20.574 0.005 1 1 1 21.620 21.629 21.621 0.007 3 -2 -1 22.830 22.839 22.837 0.002 3 -1 0 23.260 23.269 23.274 -0.005 2 0 -2 24.220 24.229 24.243 -0.014 1 0 -2 24.540 24.549 24.539 0.010 3 1 -1 24.950 24.959 24.960 -0.001 2 -1 1 25.280 25.289 25.289 0.000 M(20) = 27.53 F(20) = 60.08 ( 0.0077, 43) Final Rp on the .prf = 8.7894440E-02 =============================================================================== CELL PROPOSALS sorted by increasing volume : =============================================================================== Rp Vol Vol/V1 Ind Nsol a b c alpha beta gamma 0.130 680.865 1.00 19 1 11.2821 9.2925 6.7358 99.769 101.391 84.571 0.134 756.379 1.11 18 1 14.8312 12.5295 4.6745 95.464 107.453 65.952 0.137 759.383 1.12 18 2 14.3841 13.8411 4.6436 114.906 79.390 74.397 0.138 769.743 1.13 18 1 15.7546 12.7848 4.7570 77.296 116.089 116.506 0.117 778.710 1.14 18 1 7.9123 12.0127 10.0077 110.027 63.005 88.877 0.110 781.334 1.15 18 1 11.6778 7.7813 9.1033 92.091 93.717 71.204 0.075 782.842 1.15 18 2 9.1912 11.6092 7.7175 107.775 89.098 93.330 0.075 782.864 1.15 18 1 11.8160 9.1913 7.7177 89.080 110.675 87.327 0.127 782.984 1.15 18 1 10.0363 12.1745 7.9574 103.492 62.660 78.154 0.120 786.790 1.16 18 2 11.1800 7.9520 9.9835 63.881 86.952 80.911 0.104 791.991 1.16 18 1 11.1477 9.9732 7.9784 115.580 81.846 93.636 0.128 795.632 1.17 19 3 12.6572 7.7668 9.7503 72.157 81.918 60.700 0.104 796.121 1.17 18 1 10.9953 12.6114 6.6893 61.860 101.273 89.214 0.088 798.736 1.17 18 1 9.7885 12.8476 7.4048 98.446 86.782 119.852 0.092 799.084 1.17 19 1 15.7836 9.9381 7.8604 67.944 110.800 63.790 0.089 799.098 1.17 19 1 14.9529 7.8606 10.0915 114.123 67.409 69.565 0.112 810.250 1.19 18 1 12.4573 10.0182 7.4923 102.041 117.004 89.829 0.149 810.272 1.19 19 1 11.1622 7.8677 10.2402 65.668 96.237 97.919 0.115 817.032 1.20 18 2 12.5658 7.9179 10.0098 110.938 83.869 118.247 0.133 818.496 1.20 18 1 11.8709 9.9535 8.3186 116.404 85.865 110.825 0.131 819.658 1.20 18 1 12.8560 9.7335 8.3117 113.378 110.603 61.190 0.102 830.849 1.22 19 1 7.8863 11.7532 10.2453 71.136 111.296 103.082 0.083 833.618 1.22 18 1 11.2887 9.5055 7.9712 94.546 83.537 80.330 0.123 836.588 1.23 19 1 8.0981 11.1285 9.7877 95.890 72.987 95.874 0.113 837.338 1.23 18 1 14.0033 7.5706 10.1933 100.557 118.877 62.388 0.118 838.670 1.23 18 2 7.5901 12.2575 10.6266 75.717 70.417 104.773 0.094 838.977 1.23 18 1 13.6148 10.3270 7.3717 86.956 118.171 111.780 0.107 843.195 1.24 18 1 15.4608 12.6615 5.2130 80.270 71.418 112.465 0.142 844.362 1.24 19 1 11.4755 11.7211 6.6656 78.976 90.361 106.123 0.100 844.757 1.24 19 1 11.2892 8.0793 9.5153 95.406 80.338 83.693 0.108 845.718 1.24 18 1 12.3473 7.7526 9.9897 98.266 63.738 89.434 0.090 846.102 1.24 18 1 12.3858 9.7461 7.9731 80.582 63.071 84.158 0.134 850.226 1.25 18 1 14.6531 13.1540 5.2128 71.809 104.465 73.573 0.123 851.584 1.25 19 1 11.8711 12.7532 6.6070 64.523 80.216 100.662 0.091 855.436 1.26 18 1 11.9151 11.4377 6.6114 90.048 100.304 104.947 0.117 856.850 1.26 18 1 11.6205 11.7080 6.6843 78.346 92.050 105.797 0.094 858.064 1.26 20 1 9.3380 11.3865 8.3794 104.006 96.526 90.827 0.132 861.183 1.26 19 1 15.9241 12.4388 6.6771 109.851 119.664 109.021 0.063 861.368 1.27 19 1 9.5389 11.6061 8.2375 78.395 96.633 77.851 0.105 861.559 1.27 19 2 9.2716 11.4022 8.4796 75.648 96.855 89.493 0.150 862.706 1.27 18 1 12.4901 10.2170 8.0054 72.871 88.425 116.005 0.128 864.424 1.27 18 1 14.5196 9.5345 8.2663 96.410 117.026 114.258 0.072 865.886 1.27 20 1 12.4387 8.4106 9.4014 82.868 84.105 62.678 0.091 866.510 1.27 18 1 13.1469 7.6367 10.7123 73.666 72.245 110.225 0.130 868.410 1.28 18 1 12.1528 7.9592 10.6544 111.715 66.310 105.410 0.101 869.107 1.28 18 1 12.0994 10.6654 7.9722 112.169 74.714 112.945 0.146 869.576 1.28 18 1 11.0543 9.4347 8.5538 77.482 89.022 92.729 0.137 870.559 1.28 19 2 7.7376 12.5695 11.0467 66.424 67.332 66.647 0.127 872.007 1.28 19 1 12.5464 10.6258 8.0727 112.930 68.992 81.495 0.136 872.646 1.28 18 2 7.8958 11.0881 10.2971 87.473 103.482 95.326 0.108 874.078 1.28 18 2 14.8323 12.5129 5.3686 94.046 95.960 117.134 0.105 875.900 1.29 18 1 13.8828 11.5251 5.9430 76.771 74.124 96.047 0.109 876.742 1.29 18 1 14.2033 13.0022 5.4187 106.401 95.110 66.019 0.104 877.325 1.29 18 1 13.4532 12.5431 6.0411 106.904 102.034 107.866 0.142 879.117 1.29 18 1 9.4291 12.5417 8.5293 118.160 82.079 96.807 0.091 881.345 1.29 18 2 15.7338 12.0131 5.7885 104.726 118.753 67.237 0.138 882.881 1.30 18 1 12.4488 8.0432 10.7882 112.805 63.902 92.231 0.142 883.144 1.30 18 2 15.8386 9.7173 8.6876 108.594 68.635 62.007 0.121 885.812 1.30 18 1 12.0463 11.3857 7.0492 89.216 68.169 81.148 =============================================================================== CELL PROPOSALS most frequently found : =============================================================================== Rp Vol Vol/V1 Ind Nsol a b c alpha beta gamma 0.070 1891.530 1.00 20 7 18.7141 13.7836 7.4600 90.000 100.589 90.000 0.041 1886.746 1.00 20 7 13.9698 18.3955 7.4410 90.000 99.359 90.000 0.126 1950.538 1.03 19 6 9.7495 11.0374 18.1364 90.000 91.934 90.000 0.041 1886.588 1.00 20 6 14.7209 18.3952 7.4413 90.000 110.570 90.000 0.076 1904.170 1.01 20 5 14.0055 18.3725 7.5122 90.000 99.908 90.000 0.085 1932.212 1.02 20 5 7.6359 18.2679 14.1920 90.000 102.571 90.000 0.108 1873.328 0.99 18 5 7.3888 18.3954 15.0893 90.000 114.020 90.000 0.124 1895.339 1.00 18 5 14.4953 19.0444 7.3483 90.000 110.878 90.000 0.082 908.726 0.48 18 5 13.1085 13.1120 6.9443 119.736 115.258 88.905 0.083 1636.731 0.87 18 4 12.7545 7.0500 18.3364 90.000 96.935 90.000 0.067 1902.389 1.01 19 4 18.6615 13.7965 7.5042 90.000 100.051 90.000 0.123 1636.806 0.87 19 4 6.4815 13.7975 18.7672 90.000 102.768 90.000 0.134 1856.203 0.98 20 4 19.5745 13.7966 7.3847 90.000 111.448 90.000 0.145 1790.122 0.95 18 4 9.8271 16.5165 11.0555 90.000 93.965 90.000 0.083 1972.819 1.04 20 4 14.0745 18.3953 7.7817 90.000 101.703 90.000 0.090 1890.167 1.00 19 4 9.3475 18.3227 11.0676 90.000 94.322 90.000 0.095 1899.556 1.00 19 4 13.8004 18.8615 7.4062 90.000 99.819 90.000 0.137 1874.871 0.99 18 4 7.3956 18.3744 13.7999 90.000 91.183 90.000 0.095 1900.714 1.00 19 4 12.7565 8.9140 16.9949 90.000 100.408 90.000 0.108 1873.407 0.99 18 4 13.8393 18.3953 7.3889 90.000 95.169 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 0.124 1886.746 1.00 20 7 13.9698 18.3955 7.4410 90.000 99.359 90.000 0.125 1886.588 1.00 20 6 14.7209 18.3952 7.4413 90.000 110.570 90.000 0.085 940.593 0.50 20 1 13.1221 11.4986 7.4495 84.182 118.850 106.974 0.108 944.258 0.50 19 1 11.5954 11.5309 7.4546 84.392 82.793 105.419 0.202 1902.055 1.01 18 2 7.5120 18.3530 14.7086 90.000 110.286 90.000 0.193 937.502 0.50 18 1 13.0164 11.5659 7.4646 97.909 60.947 107.374 0.167 948.578 0.50 18 2 11.6437 8.9099 9.8160 79.328 107.401 86.981 0.221 1972.819 1.05 18 4 14.0745 18.3953 7.7817 90.000 101.703 90.000 0.201 1917.711 1.02 18 1 14.5586 18.3756 7.5641 90.000 108.616 90.000 0.202 1904.170 1.01 18 5 14.0055 18.3725 7.5122 90.000 99.908 90.000 0.176 1907.521 1.01 18 1 7.5232 13.7837 18.8924 90.000 103.176 90.000 0.129 1902.389 1.01 18 4 18.6615 13.7965 7.5042 90.000 100.051 90.000 0.222 1972.738 1.05 18 3 14.6355 18.3953 7.7812 90.000 109.663 90.000 0.127 1902.369 1.01 18 3 7.5036 13.7965 18.8596 90.000 102.999 90.000 0.181 1985.736 1.05 18 1 7.8320 13.7828 18.4468 90.000 94.272 90.000 =============================================================================== THE SELECTION OF THE "BEST" CELL smallest Rp ? smallest V ? highest symmetry ? etc ? DEPENDS ON YOU, EXCLUSIVELY. =============================================================================== 20-Oct-2003 2 hour 23 min 45 Sec Manual mode in monoclinic only : ================================================================= McMaille version 3.04 by A. Le Bail - 2002 - alb@cristal.org ================================================================= Using generic filename : 51-1595-new 14-Nov-2003 8 hour 22 min 15 Sec 51-1594 Wavelength : 1.54180 Zeropoint : 0.0000 =============================================================================== Monte Carlo cell generation =============================================================================== Width of the columnar profile shape, W = 0.3000 Max non-indexed reflections, NIND = 2 Min/Max a,b,c, V 6.000000 20.00000 1700.000 1950.000 Min/Max volumes 1700.000 1950.000 Min/Max Rp, Rmaxref 5.0000001E-02 0.2500000 0.5000000 N of MC events, N of runs 2000000. 10 WARNING - WARNING - WARNING - WARNING - WARNING EXPECTED total number of tests 2.0000000E+07 EXPECTED TOTAL CPU TIME FOR A 2.4GHz: Seconds: 1000.000 Minutes: 16.66667 Hours: 0.2777778 Days: 1.1574074E-02 Years: 3.1709791E-05 2-THETA d(A) Iobs W 8.010 11.0375 100.000 0.300 9.620 9.1936 3.000 0.300 12.070 7.3324 2.000 0.300 12.840 6.8944 1.000 0.300 13.580 6.5203 2.000 0.300 15.420 5.7462 14.000 0.300 15.830 5.5982 8.000 0.300 16.100 5.5050 9.000 0.300 18.820 4.7150 11.000 0.300 19.040 4.6611 22.000 0.300 19.300 4.5988 52.000 0.300 19.920 4.4571 27.000 0.300 20.570 4.3177 2.000 0.300 21.620 4.1103 8.000 0.300 22.830 3.8951 22.000 0.300 23.260 3.8241 9.000 0.300 24.220 3.6746 5.000 0.300 24.540 3.6274 13.000 0.300 24.950 3.5688 15.000 0.300 25.280 3.5229 13.000 0.300 25.640 3.4743 10.000 0.300 25.860 3.4452 12.000 0.300 26.140 3.4089 5.000 0.300 26.600 3.3510 11.000 0.300 27.380 3.2573 13.000 0.300 Dmin = 3.237298 14-Nov-2003 8 hour 22 min 15 Sec =============================================================================== RESULTS - RESULTS - RESULTS - RESULTS =============================================================================== YOU HAVE FOUND AN INTERESTING RESULT : Rp < Rmin! PROGRAM *** CELREF *** (J.LAUGIER & A.FILHOL 10/78) OBSERVABLE NUMBER : 25 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 7.4398 18.3944 13.9699 90.000 99.355 90.000 RECIPROCAL CELL : 0.13622 0.05436 0.07255 90.000 80.645 90.000 VOLUME (A**3) : 1886.381 NUMBER OF INDEPENDENT PARAMETERS : 5 FINAL VALUES : (STANDARD DEVIATIONS : 2nd LINE) ZERO LAMBDA A B C ALPHA BETA GAMMA 0.008 1.5418 7.4374 18.3792 13.9644 90.000 99.392 90.000 0.009 0.0000 0.0034 0.0103 0.0067 0.000 0.029 0.000 RECIPROCAL CELL : 0.13628 0.05441 0.07258 90.000 80.608 90.000 VOLUME (A**3) : 1883.260 H K L TH(OBS) TH-ZERO TH(CALC) DIFF. 0 1 1 8.010 8.018 8.020 -0.002 0 2 0 9.620 9.628 9.624 0.004 1 0 0 12.070 12.078 12.061 0.016 0 0 2 12.840 12.848 12.851 -0.003 1 1 -1 13.580 13.588 13.595 -0.007 1 2 0 15.420 15.428 15.453 -0.025 0 3 1 15.830 15.838 15.831 0.007 0 2 2 16.100 16.108 16.080 0.028 1 2 -2 18.820 18.828 18.831 -0.003 1 0 2 19.040 19.048 19.055 -0.008 0 4 0 19.300 19.308 19.317 -0.009 0 1 3 19.920 19.928 19.927 0.000 1 3 1 20.570 20.578 20.584 -0.006 0 2 3 21.620 21.628 21.632 -0.005 1 4 0 22.830 22.838 22.835 0.003 0 4 2 23.260 23.268 23.270 -0.002 0 3 3 24.220 24.228 24.220 0.008 2 1 -1 24.540 24.548 24.551 -0.003 1 1 3 24.950 24.958 24.969 -0.011 1 4 -2 25.280 25.288 25.277 0.011 1 3 -3 25.640 25.648 25.656 -0.008 0 0 4 25.860 25.868 25.867 0.001 2 2 0 26.140 26.148 26.152 -0.005 2 1 1 26.600 26.608 26.589 0.019 2 2 -2 27.380 27.388 27.386 0.001 M(20) = 21.07 F(20) = 46.88 ( 0.0081, 53) =============================================================================== FINAL LIST OF CELL PROPOSALS, sorted by Rp : =============================================================================== Rp Vol Vol/V1 Ind Nsol a b c alpha beta gamma Monoclinic cells 0.044 1886.381 1.00 25 1 7.4398 18.3944 13.9699 90.000 99.355 90.000 0.176 1835.036 0.97 24 1 9.9767 11.0376 16.7413 90.000 95.504 90.000 0.184 1880.802 1.00 24 1 7.4201 18.3719 13.8229 90.000 93.519 90.000 0.184 1880.962 1.00 24 1 7.4205 18.3731 15.2823 90.000 115.475 90.000 Final Rp on the .prf = 0.1127975 =============================================================================== CELL PROPOSALS sorted by increasing volume : =============================================================================== Rp Vol Vol/V1 Ind Nsol a b c alpha beta gamma 0.176 1835.036 1.00 24 1 9.9767 11.0376 16.7413 90.000 95.504 90.000 0.184 1880.802 1.02 24 1 7.4201 18.3719 13.8229 90.000 93.519 90.000 0.184 1880.962 1.03 24 1 7.4205 18.3731 15.2823 90.000 115.475 90.000 0.044 1886.381 1.03 25 1 7.4398 18.3944 13.9699 90.000 99.355 90.000 =============================================================================== CELL PROPOSALS most frequently found : =============================================================================== Rp Vol Vol/V1 Ind Nsol a b c alpha beta gamma =============================================================================== 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 0.133 1886.381 1.00 25 1 7.4398 18.3944 13.9699 90.000 99.355 90.000 =============================================================================== THE SELECTION OF THE "BEST" CELL smallest Rp ? smallest V ? highest symmetry ? etc ? DEPENDS ON YOU, EXCLUSIVELY. =============================================================================== 14-Nov-2003 8 hour 22 min 18 Sec