Data and results from McMaille : ICDD 49-2190 ! Wavelength, zeropoint and NGRID 1.54056 0.0 3 ! Couples of 2-theta and intensities 10.5296 23 7.2005 54 6.8185 25 6.5949 100 6.1710 23 5.7562 41 5.3175 91 5.2432 12 4.9734 13 4.5430 8 4.4644 3 4.4037 6 4.0997 16 4.0572 14 3.9151 31 3.8394 14 3.7307 7 3.6060 5 3.5000 2 3.4147 18 3.3954 5 3.3026 7 3.2783 4 3.2396 1 3.1688 3 3.1500 2 3.1067 6 3.0610 13 ================================================================= McMaille version 3.04 by A. Le Bail - 2002 - alb@cristal.org ================================================================= Using generic filename : 49-2190 10-Oct-2003 11 hour 20 min 5 Sec ICDD 49-2190 Wavelength : 1.54056 Zeropoint : 0.0000 =============================================================================== -- Black box Monte Carlo search -- =============================================================================== Width of the columnar profile shape, W = 0.3000 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 WARNING : DATA were given as d(A) values 2-THETA d(A) Iobs W 8.390 10.5296 23.000 0.300 12.282 7.2005 54.000 0.300 12.973 6.8185 25.000 0.300 13.415 6.5949 100.000 0.300 14.341 6.1710 23.000 0.300 15.380 5.7562 41.000 0.300 16.658 5.3175 91.000 0.300 16.896 5.2432 12.000 0.300 17.820 4.9734 13.000 0.300 19.524 4.5430 8.000 0.300 19.871 4.4644 3.000 0.300 20.148 4.4037 6.000 0.300 21.659 4.0997 16.000 0.300 21.889 4.0572 14.000 0.300 22.693 3.9151 31.000 0.300 23.147 3.8394 14.000 0.300 23.831 3.7307 7.000 0.300 24.668 3.6060 5.000 0.300 25.427 3.5000 2.000 0.300 26.074 3.4147 18.000 0.300 Dmin = 3.394700 10-Oct-2003 11 hour 20 min 5 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 0.074 1815.469 1.00 20 2 15.6793 8.4859 13.6543 90.000 92.146 90.000 0.079 1228.551 0.68 20 5 13.8007 8.4746 10.6139 90.000 98.236 90.000 0.092 1985.277 1.09 18 4 17.4932 13.1897 8.6346 90.000 94.801 90.000 0.092 1227.077 0.68 20 1 13.7861 8.4738 10.6015 90.000 97.780 90.000 0.092 1985.586 1.09 18 4 18.8566 13.1898 8.6361 90.000 112.419 90.000 0.092 1985.693 1.09 18 1 20.1360 13.1907 8.6358 90.000 120.038 90.000 0.092 1905.527 1.05 19 8 13.2445 10.5296 14.6902 90.000 111.546 90.000 0.093 1905.688 1.05 19 1 15.7585 10.5301 13.2453 90.000 119.883 90.000 0.097 1880.009 1.04 19 2 20.0332 10.4986 9.0511 90.000 99.037 90.000 0.105 1826.749 1.01 20 3 15.7833 8.4737 13.6666 90.000 91.943 90.000 0.106 1924.289 1.06 19 3 13.2431 10.6349 14.6887 90.000 111.538 90.000 0.106 1924.463 1.06 19 3 15.7585 10.6348 13.2423 90.000 119.869 90.000 0.107 1533.208 0.84 19 8 13.2441 8.4764 14.6793 90.000 111.506 90.000 0.107 1533.016 0.84 19 1 15.7584 8.4752 13.2436 90.000 119.921 90.000 0.109 1834.332 1.01 18 1 8.0540 17.2677 14.3419 90.000 113.124 90.000 0.112 1534.314 0.85 19 1 13.2464 8.4918 14.6571 90.000 111.470 90.000 0.113 1614.836 0.89 19 3 17.9625 13.1900 7.0959 90.000 106.153 90.000 0.117 1818.283 1.00 18 3 15.2844 16.9796 7.8498 90.000 116.806 90.000 0.117 1818.455 1.00 18 8 7.8503 16.9796 13.6761 90.000 94.021 90.000 0.117 1703.678 0.94 19 9 7.4946 17.2347 14.3313 90.000 113.025 90.000 0.117 1696.634 0.93 19 7 13.2524 17.2544 7.4550 90.000 95.565 90.000 0.117 1696.292 0.93 19 3 14.5595 17.2529 7.4543 90.000 115.054 90.000 0.117 1703.874 0.94 19 3 7.4943 17.2371 13.3245 90.000 98.151 90.000 0.118 1961.367 1.08 18 1 18.6013 13.1903 8.6193 90.000 111.960 90.000 0.119 1914.627 1.05 19 6 14.9429 17.2611 8.4096 90.000 118.033 90.000 0.120 1914.748 1.05 19 2 8.4096 17.2623 13.2627 90.000 96.010 90.000 0.122 1936.767 1.07 19 4 18.9427 12.6007 8.1550 90.000 95.742 90.000 0.123 1936.613 1.07 19 1 19.8592 12.6005 8.1550 90.000 108.376 90.000 0.124 1610.134 0.89 19 1 17.9088 13.1897 7.0936 90.000 106.070 90.000 0.125 1699.661 0.94 19 1 14.5891 17.2504 7.4698 90.000 115.296 90.000 0.126 1889.137 1.04 18 2 8.2937 17.2690 15.1701 90.000 119.602 90.000 0.126 1889.365 1.04 18 2 8.2940 17.2709 13.2139 90.000 93.470 90.000 0.128 2038.251 1.12 18 1 8.9537 17.2592 13.1898 90.000 90.168 90.000 0.132 1044.324 0.58 18 1 13.2432 5.7728 14.6854 90.000 111.537 90.000 0.133 1722.604 0.95 19 3 14.5843 16.3971 7.6915 90.000 110.524 90.000 0.133 1722.865 0.95 19 1 7.6912 16.4000 13.8998 90.000 100.686 90.000 0.135 1961.166 1.08 19 1 17.2600 13.1898 8.6545 90.000 95.502 90.000 0.137 2045.989 1.13 18 2 17.2550 13.1898 8.9898 90.000 90.145 90.000 0.137 1726.438 0.95 19 1 13.9422 16.3995 7.6847 90.000 100.713 90.000 0.138 1870.164 1.03 19 4 13.5401 10.4717 13.2566 90.000 95.753 90.000 0.139 1597.444 0.88 18 3 13.8191 8.4800 13.7977 90.000 98.898 90.000 0.139 1816.607 1.00 19 2 18.2481 13.3600 8.5237 90.000 119.050 90.000 0.140 1816.498 1.00 19 1 17.9307 13.3594 8.5236 90.000 117.169 90.000 0.143 1898.604 1.05 19 2 13.7138 10.4885 13.2529 90.000 95.135 90.000 0.143 1630.855 0.90 19 2 19.4882 13.1897 7.1629 90.000 117.654 90.000 0.143 1630.839 0.90 19 1 17.3639 13.1894 7.1632 90.000 96.223 90.000 0.144 1902.341 1.05 18 1 17.0195 13.6327 8.2096 90.000 92.916 90.000 0.145 1724.498 0.95 18 1 18.5694 13.1898 7.5776 90.000 111.694 90.000 0.148 1905.237 1.05 18 1 16.4722 14.5710 8.4259 90.000 109.595 90.000 0.148 1905.346 1.05 18 1 15.7861 14.5712 8.4265 90.000 100.579 90.000 0.148 1666.332 0.92 19 5 7.1921 16.9891 14.8281 90.000 113.117 90.000 0.149 1899.065 1.05 20 1 19.9673 7.2103 13.2281 90.000 94.306 90.000 0.149 1666.509 0.92 19 3 7.1926 16.9908 13.7053 90.000 95.737 90.000 Triclinic cells 0.095 995.945 1.00 20 2 12.9233 11.0362 7.5133 77.575 76.526 75.797 0.095 939.891 0.94 18 1 12.3328 10.7592 8.2163 91.380 61.745 101.007 0.097 985.557 0.99 19 4 11.0122 10.5258 8.9707 80.730 87.364 73.813 0.099 978.786 0.98 18 2 11.7794 9.5081 9.9536 100.091 94.074 115.309 0.100 983.017 0.99 18 3 11.5811 9.8350 9.6611 100.015 113.395 78.095 0.101 982.640 0.99 18 2 11.7678 9.6594 9.8362 79.966 93.430 64.548 0.103 982.781 0.99 19 1 11.0415 10.4204 9.0056 80.614 87.346 74.022 0.106 869.275 0.87 19 1 13.2758 9.5975 7.7378 71.554 69.097 88.638 0.107 978.001 0.98 19 2 11.4783 10.2542 9.2565 100.430 68.406 103.948 0.109 978.184 0.98 20 4 9.1518 10.6571 10.1968 98.916 88.229 95.275 0.109 947.970 0.95 19 4 11.1506 9.0408 10.0246 83.351 92.697 109.189 0.110 868.069 0.87 19 1 12.7627 10.2307 7.7409 62.639 76.409 88.805 0.113 874.940 0.88 18 2 8.8902 10.6698 9.5237 85.766 103.661 92.878 0.113 979.667 0.98 18 1 9.1527 10.6279 10.2077 97.848 90.645 84.848 0.113 909.802 0.91 19 5 10.6296 10.3998 8.4998 77.798 90.364 97.730 0.114 909.246 0.91 19 1 15.0754 10.3937 8.5002 77.803 64.998 118.373 0.114 915.368 0.92 19 2 14.5193 9.1520 7.9870 71.693 65.311 83.293 0.116 985.203 0.99 18 1 12.7456 10.8771 7.3727 84.772 85.349 103.267 0.116 921.376 0.93 18 2 13.9045 10.1665 8.1139 115.189 88.726 115.186 0.116 878.641 0.88 19 1 11.2508 9.1599 9.3384 101.661 81.238 110.624 0.118 946.995 0.95 18 1 13.8878 8.4409 8.2811 97.241 94.155 79.960 0.118 982.558 0.99 19 1 10.8688 10.5285 8.7112 91.839 98.248 84.988 0.118 780.921 0.78 18 1 15.0883 7.2054 8.6020 72.793 118.096 91.497 0.118 947.365 0.95 19 1 14.6128 8.4429 8.6558 78.200 114.777 98.021 0.119 884.673 0.89 19 1 10.5681 10.7041 8.4509 99.320 69.689 92.814 0.119 865.710 0.87 19 1 14.3254 9.5475 7.7500 108.575 90.530 118.562 0.120 981.283 0.99 20 2 10.6571 10.2319 9.1564 91.878 95.306 80.827 0.120 865.640 0.87 19 1 13.2790 7.7515 9.5476 71.433 89.019 110.153 0.120 904.734 0.91 19 1 10.7308 8.4706 10.3054 77.043 97.540 90.397 0.121 907.402 0.91 18 1 11.6347 8.8519 8.9086 91.790 97.708 86.663 0.121 851.235 0.85 19 2 13.2915 7.7176 9.3877 107.815 92.434 109.771 0.122 884.690 0.89 18 1 13.3084 10.3468 7.7430 63.378 111.452 103.038 0.122 916.643 0.92 19 1 13.3302 9.1870 7.9735 108.430 81.785 93.820 0.122 868.166 0.87 18 1 12.8031 10.2085 7.7403 62.566 76.435 88.918 0.123 852.041 0.86 18 1 12.6608 9.4280 7.7098 107.616 103.069 82.092 0.123 756.798 0.76 19 3 8.2707 10.7322 8.8065 86.789 84.807 76.601 0.123 894.746 0.90 19 1 10.5310 8.4993 10.0564 83.792 90.798 90.172 0.123 905.325 0.91 18 3 12.1917 9.3653 9.1242 85.016 60.872 90.227 0.123 581.934 0.58 18 1 10.6440 7.6833 8.0053 64.484 89.817 80.949 0.124 756.885 0.76 19 2 11.9375 8.2685 8.8061 95.193 90.712 61.038 0.124 856.361 0.86 19 1 15.4678 10.5235 7.5812 60.343 115.834 81.651 0.124 978.602 0.98 19 1 11.8357 10.3493 9.1677 79.410 115.178 84.232 0.124 948.095 0.95 19 1 13.5182 8.6557 8.4411 101.801 91.138 100.756 0.125 993.035 1.00 20 2 10.9799 10.3592 9.4801 104.845 90.402 106.965 0.126 978.093 0.98 19 1 11.7810 10.0280 9.4423 79.804 115.296 85.636 0.126 937.324 0.94 19 3 12.3010 10.5664 7.2937 94.046 82.683 88.436 0.126 990.490 0.99 18 2 11.6798 10.0405 9.5377 80.518 92.067 64.728 0.127 824.935 0.83 18 1 12.2705 8.2321 9.6560 99.023 61.963 82.101 0.127 913.590 0.92 18 1 11.1495 9.2338 9.4910 82.724 84.731 70.721 0.127 987.287 0.99 18 1 13.7290 10.8933 7.3464 88.347 80.420 113.589 0.128 967.353 0.97 18 1 11.8471 9.1454 9.9972 84.181 93.446 116.123 0.128 957.553 0.96 19 1 11.9237 10.6389 8.5239 96.849 63.477 89.010 0.129 982.483 0.99 19 1 11.3661 9.2559 10.0178 85.083 90.588 110.629 0.129 772.140 0.78 18 1 8.3928 10.8454 8.6714 87.253 93.947 101.129 0.129 886.336 0.89 18 2 12.6352 10.6746 7.3415 84.392 114.743 85.154 0.130 1000.561 1.00 18 1 12.1512 9.7480 8.7780 95.326 85.570 104.533 0.130 910.821 0.91 18 1 9.4631 10.7997 9.0863 85.773 84.896 98.654 0.130 934.288 0.94 18 1 14.4642 8.5664 8.4475 78.198 81.990 66.021 0.131 806.490 0.81 19 2 14.3027 9.1551 8.8130 107.006 110.468 117.277 0.131 696.982 0.70 18 1 11.5529 9.3429 7.9193 116.466 76.646 78.270 0.131 980.025 0.98 18 1 13.7419 9.1680 7.8746 94.596 85.561 96.594 0.131 666.619 0.67 18 1 11.3488 7.6924 9.0800 116.181 108.532 74.350 0.133 939.823 0.94 19 1 13.3769 8.9334 9.0356 109.542 76.516 111.394 0.133 950.359 0.95 18 1 15.7783 7.7151 8.8258 109.828 92.402 70.614 0.133 876.552 0.88 18 1 15.1557 9.1042 7.3044 87.912 69.530 68.940 0.133 666.492 0.67 18 1 12.0717 7.6911 9.0827 63.783 116.947 94.484 0.134 989.623 0.99 18 2 13.2981 8.6327 8.8308 79.825 82.711 89.605 0.134 932.091 0.94 19 1 12.2601 10.5651 7.2862 94.130 82.456 87.808 0.134 806.279 0.81 19 1 8.8092 10.5181 9.1594 89.862 72.987 96.196 0.134 889.900 0.89 18 2 15.3497 7.3807 9.2432 81.508 60.580 77.645 0.134 939.986 0.94 18 1 14.5971 8.7689 8.7943 63.223 69.620 84.170 0.134 772.876 0.78 18 2 12.1754 8.9145 8.4083 75.829 60.925 81.480 0.134 951.579 0.96 18 1 13.4264 7.8839 10.0495 114.408 100.446 83.286 0.135 969.009 0.97 18 2 12.5997 9.5065 8.6948 71.765 82.186 79.460 0.136 989.010 0.99 18 2 13.0015 10.5823 7.2657 85.377 96.373 93.347 0.136 827.610 0.83 18 1 12.5624 8.4404 9.5435 75.038 60.438 93.763 0.136 769.016 0.77 18 1 10.9465 8.8400 9.0321 66.654 73.710 80.749 0.137 979.982 0.98 18 1 14.3449 10.8341 6.6938 81.624 87.579 107.055 0.137 954.214 0.96 18 4 11.6439 10.6504 9.0092 88.796 81.708 59.844 0.138 973.249 0.98 18 1 15.6257 9.5161 8.7141 71.989 116.792 75.155 0.138 909.863 0.91 18 1 11.1449 9.4506 9.1909 95.461 96.355 71.375 0.138 822.130 0.83 18 1 15.0330 7.7925 8.2513 111.334 79.599 113.966 0.138 914.148 0.92 18 1 14.7417 10.6505 8.2915 76.741 112.815 61.997 0.138 861.086 0.86 18 1 13.2808 9.3292 7.5455 76.267 76.272 74.835 0.139 797.286 0.80 18 1 12.4057 10.3826 7.4409 76.024 59.920 89.620 0.139 1007.215 1.01 18 1 15.1517 10.4340 8.0283 79.384 63.839 62.185 0.139 822.430 0.83 18 2 15.7892 7.7955 8.2529 111.372 110.516 101.339 0.139 907.271 0.91 18 1 11.7512 9.5223 9.1812 95.151 62.617 89.672 0.140 989.506 0.99 18 1 14.2572 10.8656 7.4031 85.379 63.052 75.602 0.140 996.558 1.00 18 1 11.4977 11.0421 8.5774 98.365 74.572 76.715 0.140 945.029 0.95 18 3 12.9162 9.6326 8.2143 104.601 73.273 90.605 0.140 956.551 0.96 19 1 11.7655 9.3559 8.9099 85.344 85.732 78.604 0.140 762.092 0.77 18 1 7.9513 10.5027 9.3085 84.551 99.844 92.651 0.140 954.351 0.96 18 1 14.7077 10.4931 6.9696 98.380 67.635 106.182 0.140 742.957 0.75 19 1 11.9073 8.7235 8.1192 83.774 117.548 94.498 0.140 933.897 0.94 18 2 11.1487 9.3281 9.5381 83.176 108.133 95.738 0.140 980.123 0.98 18 1 15.3922 7.4040 10.1812 99.670 66.749 74.900 0.140 969.187 0.97 18 1 15.4543 8.1536 8.4274 66.671 96.021 90.639 0.141 884.286 0.89 18 2 11.8658 9.3533 8.4752 104.309 101.527 79.511 0.141 922.677 0.93 18 2 8.7224 10.6414 10.0246 90.770 82.911 88.046 0.141 800.367 0.80 18 1 12.2831 10.2162 8.2938 115.814 114.388 62.348 0.143 777.462 0.78 18 1 10.7472 10.2130 7.6347 71.220 97.480 100.652 0.143 974.803 0.98 18 1 15.6064 8.9717 8.2601 94.351 116.855 104.491 0.143 853.159 0.86 18 1 15.7818 7.9851 7.0773 105.229 93.987 82.810 0.144 989.212 0.99 19 4 15.4054 9.1684 8.3111 103.641 61.301 103.987 0.144 811.302 0.81 18 2 15.0556 8.8164 9.0814 72.332 67.165 116.506 0.144 985.464 0.99 20 1 11.5168 10.4548 9.1336 100.522 68.826 105.057 0.145 961.153 0.97 18 2 14.2198 10.6043 7.4122 81.922 73.048 110.842 0.145 851.898 0.86 18 2 15.7217 8.3078 7.5895 70.041 66.115 81.505 0.145 810.574 0.81 18 2 11.6078 10.3633 7.4899 84.375 67.747 99.229 0.146 988.729 0.99 19 1 14.0070 10.8822 7.3347 83.747 66.593 100.399 0.146 994.287 1.00 18 1 14.1635 8.9047 9.4506 106.594 87.319 118.881 0.146 990.437 0.99 20 1 11.8679 10.4654 9.1572 100.196 115.076 96.637 0.146 974.043 0.98 18 2 15.0177 7.9228 9.0485 65.367 95.459 93.185 0.146 647.367 0.65 18 1 12.5646 8.9291 7.9318 60.535 99.941 68.334 0.146 791.203 0.79 18 2 15.4384 5.8604 9.5151 99.827 69.337 97.650 0.146 892.458 0.90 18 1 14.6111 8.5877 7.9675 81.438 114.896 98.628 0.147 945.181 0.95 18 1 14.0222 8.7923 8.1325 105.121 102.442 87.015 0.147 991.872 1.00 19 1 11.3501 10.6870 8.3343 87.450 80.369 84.623 0.147 872.922 0.88 18 1 10.6402 8.6021 9.6263 82.397 91.457 89.183 0.148 921.797 0.93 18 1 13.6435 8.6309 7.9085 97.083 94.020 88.666 0.149 816.307 0.82 18 2 10.6033 7.9612 10.1663 73.932 88.526 81.880 0.149 774.645 0.78 18 2 8.4193 10.7093 9.2379 89.633 69.478 83.547 0.149 827.976 0.83 18 1 8.3783 10.7820 9.5246 94.945 81.262 102.823 0.149 978.766 0.98 19 1 15.2533 10.7971 6.6949 98.576 98.153 64.306 0.150 945.383 0.95 18 1 14.6105 8.1318 8.7943 105.144 95.466 69.614 0.150 1001.453 1.01 18 1 15.7294 7.2286 10.1593 89.475 119.556 86.211 "Best" cell with smallest Rp : ------------------------------ PROGRAM *** CELREF *** (J.LAUGIER & A.FILHOL 10/78) OBSERVABLE NUMBER : 18 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 1.5406 15.6793 8.4859 13.6543 90.000 92.146 90.000 RECIPROCAL CELL : 0.06382 0.11784 0.07329 90.000 87.854 90.000 VOLUME (A**3) : 1815.469 NUMBER OF INDEPENDENT PARAMETERS : 5 FINAL VALUES : (STANDARD DEVIATIONS : 2nd LINE) ZERO LAMBDA A B C ALPHA BETA GAMMA 0.008 1.5406 15.6807 8.4919 13.6377 90.000 92.164 90.000 0.017 0.0000 0.0170 0.0071 0.0142 0.000 0.065 0.000 RECIPROCAL CELL : 0.06382 0.11776 0.07338 90.000 87.836 90.000 VOLUME (A**3) : 1814.683 H K L TH(OBS) TH-ZERO TH(CALC) DIFF. 1 0 -1 8.390 8.398 8.429 -0.031 0 1 1 12.282 12.290 12.271 0.019 0 0 2 12.973 12.981 12.982 -0.001 1 1 -1 13.415 13.423 13.409 0.014 1 0 2 14.341 14.349 14.357 -0.008 2 1 0 15.380 15.389 15.375 0.014 0 1 2 16.658 16.666 16.667 -0.001 2 0 -2 16.896 16.904 16.905 -0.001 0 0 3 19.524 19.532 19.525 0.007 2 1 -2 19.871 19.879 19.892 -0.014 1 0 -3 20.148 20.156 20.129 0.027 1 2 0 21.659 21.667 21.667 0.000 0 2 1 21.889 21.897 21.908 -0.011 1 1 -3 22.693 22.701 22.711 -0.009 2 2 0 23.831 23.839 23.816 0.023 0 2 2 24.668 24.676 24.685 -0.009 1 2 2 25.427 25.435 25.452 -0.016 4 1 1 26.074 26.082 26.084 -0.003 M(20) = 14.63 F(20) = 30.63 ( 0.0104, 63) Final Rp on the .prf = 0.1944906 =============================================================================== CELL PROPOSALS sorted by increasing volume : =============================================================================== Rp Vol Vol/V1 Ind Nsol a b c alpha beta gamma 0.123 581.934 1.00 18 1 10.6440 7.6833 8.0053 64.484 89.817 80.949 0.146 647.367 1.11 18 1 12.5646 8.9291 7.9318 60.535 99.941 68.334 0.133 666.492 1.15 18 1 12.0717 7.6911 9.0827 63.783 116.947 94.484 0.131 666.619 1.15 18 1 11.3488 7.6924 9.0800 116.181 108.532 74.350 0.131 696.982 1.20 18 1 11.5529 9.3429 7.9193 116.466 76.646 78.270 0.140 742.957 1.28 19 1 11.9073 8.7235 8.1192 83.774 117.548 94.498 0.123 756.798 1.30 19 3 8.2707 10.7322 8.8065 86.789 84.807 76.601 0.124 756.885 1.30 19 2 11.9375 8.2685 8.8061 95.193 90.712 61.038 0.140 762.092 1.31 18 1 7.9513 10.5027 9.3085 84.551 99.844 92.651 0.136 769.016 1.32 18 1 10.9465 8.8400 9.0321 66.654 73.710 80.749 0.129 772.140 1.33 18 1 8.3928 10.8454 8.6714 87.253 93.947 101.129 0.134 772.876 1.33 18 2 12.1754 8.9145 8.4083 75.829 60.925 81.480 0.149 774.645 1.33 18 2 8.4193 10.7093 9.2379 89.633 69.478 83.547 0.143 777.462 1.34 18 1 10.7472 10.2130 7.6347 71.220 97.480 100.652 0.118 780.921 1.34 18 1 15.0883 7.2054 8.6020 72.793 118.096 91.497 0.146 791.203 1.36 18 2 15.4384 5.8604 9.5151 99.827 69.337 97.650 0.139 797.286 1.37 18 1 12.4057 10.3826 7.4409 76.024 59.920 89.620 0.141 800.367 1.38 18 1 12.2831 10.2162 8.2938 115.814 114.388 62.348 0.134 806.279 1.39 19 1 8.8092 10.5181 9.1594 89.862 72.987 96.196 0.131 806.490 1.39 19 2 14.3027 9.1551 8.8130 107.006 110.468 117.277 0.145 810.574 1.39 18 2 11.6078 10.3633 7.4899 84.375 67.747 99.229 0.144 811.302 1.39 18 2 15.0556 8.8164 9.0814 72.332 67.165 116.506 0.149 816.307 1.40 18 2 10.6033 7.9612 10.1663 73.932 88.526 81.880 0.138 822.130 1.41 18 1 15.0330 7.7925 8.2513 111.334 79.599 113.966 0.139 822.430 1.41 18 2 15.7892 7.7955 8.2529 111.372 110.516 101.339 0.127 824.935 1.42 18 1 12.2705 8.2321 9.6560 99.023 61.963 82.101 0.136 827.610 1.42 18 1 12.5624 8.4404 9.5435 75.038 60.438 93.763 0.149 827.976 1.42 18 1 8.3783 10.7820 9.5246 94.945 81.262 102.823 0.121 851.235 1.46 19 2 13.2915 7.7176 9.3877 107.815 92.434 109.771 0.145 851.898 1.46 18 2 15.7217 8.3078 7.5895 70.041 66.115 81.505 0.123 852.041 1.46 18 1 12.6608 9.4280 7.7098 107.616 103.069 82.092 0.143 853.159 1.47 18 1 15.7818 7.9851 7.0773 105.229 93.987 82.810 0.124 856.361 1.47 19 1 15.4678 10.5235 7.5812 60.343 115.834 81.651 0.138 861.086 1.48 18 1 13.2808 9.3292 7.5455 76.267 76.272 74.835 0.120 865.640 1.49 19 1 13.2790 7.7515 9.5476 71.433 89.019 110.153 0.119 865.710 1.49 19 1 14.3254 9.5475 7.7500 108.575 90.530 118.562 0.110 868.069 1.49 19 1 12.7627 10.2307 7.7409 62.639 76.409 88.805 0.122 868.166 1.49 18 1 12.8031 10.2085 7.7403 62.566 76.435 88.918 0.106 869.275 1.49 19 1 13.2758 9.5975 7.7378 71.554 69.097 88.638 0.147 872.922 1.50 18 1 10.6402 8.6021 9.6263 82.397 91.457 89.183 0.113 874.940 1.50 18 2 8.8902 10.6698 9.5237 85.766 103.661 92.878 0.133 876.552 1.51 18 1 15.1557 9.1042 7.3044 87.912 69.530 68.940 0.116 878.641 1.51 19 1 11.2508 9.1599 9.3384 101.661 81.238 110.624 0.141 884.286 1.52 18 2 11.8658 9.3533 8.4752 104.309 101.527 79.511 0.119 884.673 1.52 19 1 10.5681 10.7041 8.4509 99.320 69.689 92.814 0.122 884.690 1.52 18 1 13.3084 10.3468 7.7430 63.378 111.452 103.038 0.129 886.336 1.52 18 2 12.6352 10.6746 7.3415 84.392 114.743 85.154 0.134 889.900 1.53 18 2 15.3497 7.3807 9.2432 81.508 60.580 77.645 0.146 892.458 1.53 18 1 14.6111 8.5877 7.9675 81.438 114.896 98.628 0.123 894.746 1.54 19 1 10.5310 8.4993 10.0564 83.792 90.798 90.172 0.120 904.734 1.55 19 1 10.7308 8.4706 10.3054 77.043 97.540 90.397 0.123 905.325 1.56 18 3 12.1917 9.3653 9.1242 85.016 60.872 90.227 0.139 907.271 1.56 18 1 11.7512 9.5223 9.1812 95.151 62.617 89.672 0.121 907.402 1.56 18 1 11.6347 8.8519 8.9086 91.790 97.708 86.663 0.114 909.246 1.56 19 1 15.0754 10.3937 8.5002 77.803 64.998 118.373 0.113 909.802 1.56 19 5 10.6296 10.3998 8.4998 77.798 90.364 97.730 0.138 909.863 1.56 18 1 11.1449 9.4506 9.1909 95.461 96.355 71.375 0.130 910.821 1.57 18 1 9.4631 10.7997 9.0863 85.773 84.896 98.654 0.127 913.590 1.57 18 1 11.1495 9.2338 9.4910 82.724 84.731 70.721 0.138 914.148 1.57 18 1 14.7417 10.6505 8.2915 76.741 112.815 61.997 0.114 915.368 1.57 19 2 14.5193 9.1520 7.9870 71.693 65.311 83.293 0.122 916.643 1.58 19 1 13.3302 9.1870 7.9735 108.430 81.785 93.820 0.116 921.376 1.58 18 2 13.9045 10.1665 8.1139 115.189 88.726 115.186 0.148 921.797 1.58 18 1 13.6435 8.6309 7.9085 97.083 94.020 88.666 0.141 922.677 1.59 18 2 8.7224 10.6414 10.0246 90.770 82.911 88.046 0.134 932.091 1.60 19 1 12.2601 10.5651 7.2862 94.130 82.456 87.808 0.140 933.897 1.60 18 2 11.1487 9.3281 9.5381 83.176 108.133 95.738 0.130 934.288 1.61 18 1 14.4642 8.5664 8.4475 78.198 81.990 66.021 0.126 937.324 1.61 19 3 12.3010 10.5664 7.2937 94.046 82.683 88.436 0.133 939.823 1.62 19 1 13.3769 8.9334 9.0356 109.542 76.516 111.394 0.095 939.891 1.62 18 1 12.3328 10.7592 8.2163 91.380 61.745 101.007 0.134 939.986 1.62 18 1 14.5971 8.7689 8.7943 63.223 69.620 84.170 0.140 945.029 1.62 18 3 12.9162 9.6326 8.2143 104.601 73.273 90.605 0.147 945.181 1.62 18 1 14.0222 8.7923 8.1325 105.121 102.442 87.015 0.150 945.383 1.62 18 1 14.6105 8.1318 8.7943 105.144 95.466 69.614 0.118 946.995 1.63 18 1 13.8878 8.4409 8.2811 97.241 94.155 79.960 0.118 947.365 1.63 19 1 14.6128 8.4429 8.6558 78.200 114.777 98.021 0.109 947.970 1.63 19 4 11.1506 9.0408 10.0246 83.351 92.697 109.189 0.124 948.095 1.63 19 1 13.5182 8.6557 8.4411 101.801 91.138 100.756 0.133 950.359 1.63 18 1 15.7783 7.7151 8.8258 109.828 92.402 70.614 0.134 951.579 1.64 18 1 13.4264 7.8839 10.0495 114.408 100.446 83.286 0.137 954.214 1.64 18 4 11.6439 10.6504 9.0092 88.796 81.708 59.844 0.140 954.351 1.64 18 1 14.7077 10.4931 6.9696 98.380 67.635 106.182 0.140 956.551 1.64 19 1 11.7655 9.3559 8.9099 85.344 85.732 78.604 0.128 957.553 1.65 19 1 11.9237 10.6389 8.5239 96.849 63.477 89.010 0.145 961.153 1.65 18 2 14.2198 10.6043 7.4122 81.922 73.048 110.842 0.128 967.353 1.66 18 1 11.8471 9.1454 9.9972 84.181 93.446 116.123 0.135 969.009 1.67 18 2 12.5997 9.5065 8.6948 71.765 82.186 79.460 0.140 969.187 1.67 18 1 15.4543 8.1536 8.4274 66.671 96.021 90.639 0.138 973.249 1.67 18 1 15.6257 9.5161 8.7141 71.989 116.792 75.155 0.146 974.043 1.67 18 2 15.0177 7.9228 9.0485 65.367 95.459 93.185 0.143 974.803 1.68 18 1 15.6064 8.9717 8.2601 94.351 116.855 104.491 0.107 978.001 1.68 19 2 11.4783 10.2542 9.2565 100.430 68.406 103.948 0.126 978.093 1.68 19 1 11.7810 10.0280 9.4423 79.804 115.296 85.636 0.109 978.184 1.68 20 4 9.1518 10.6571 10.1968 98.916 88.229 95.275 0.124 978.602 1.68 19 1 11.8357 10.3493 9.1677 79.410 115.178 84.232 0.149 978.766 1.68 19 1 15.2533 10.7971 6.6949 98.576 98.153 64.306 0.099 978.786 1.68 18 2 11.7794 9.5081 9.9536 100.091 94.074 115.309 0.113 979.667 1.68 18 1 9.1527 10.6279 10.2077 97.848 90.645 84.848 0.137 979.982 1.68 18 1 14.3449 10.8341 6.6938 81.624 87.579 107.055 0.131 980.025 1.68 18 1 13.7419 9.1680 7.8746 94.596 85.561 96.594 0.140 980.123 1.68 18 1 15.3922 7.4040 10.1812 99.670 66.749 74.900 0.120 981.283 1.69 20 2 10.6571 10.2319 9.1564 91.878 95.306 80.827 0.129 982.483 1.69 19 1 11.3661 9.2559 10.0178 85.083 90.588 110.629 0.118 982.558 1.69 19 1 10.8688 10.5285 8.7112 91.839 98.248 84.988 0.101 982.640 1.69 18 2 11.7678 9.6594 9.8362 79.966 93.430 64.548 0.103 982.781 1.69 19 1 11.0415 10.4204 9.0056 80.614 87.346 74.022 0.100 983.017 1.69 18 3 11.5811 9.8350 9.6611 100.015 113.395 78.095 0.116 985.203 1.69 18 1 12.7456 10.8771 7.3727 84.772 85.349 103.267 0.144 985.464 1.69 20 1 11.5168 10.4548 9.1336 100.522 68.826 105.057 0.097 985.557 1.69 19 4 11.0122 10.5258 8.9707 80.730 87.364 73.813 0.127 987.287 1.70 18 1 13.7290 10.8933 7.3464 88.347 80.420 113.589 0.146 988.729 1.70 19 1 14.0070 10.8822 7.3347 83.747 66.593 100.399 0.136 989.010 1.70 18 2 13.0015 10.5823 7.2657 85.377 96.373 93.347 0.144 989.212 1.70 19 4 15.4054 9.1684 8.3111 103.641 61.301 103.987 0.140 989.506 1.70 18 1 14.2572 10.8656 7.4031 85.379 63.052 75.602 0.134 989.623 1.70 18 2 13.2981 8.6327 8.8308 79.825 82.711 89.605 0.146 990.437 1.70 20 1 11.8679 10.4654 9.1572 100.196 115.076 96.637 0.126 990.490 1.70 18 2 11.6798 10.0405 9.5377 80.518 92.067 64.728 0.147 991.872 1.70 19 1 11.3501 10.6870 8.3343 87.450 80.369 84.623 0.125 993.035 1.71 20 2 10.9799 10.3592 9.4801 104.845 90.402 106.965 0.146 994.287 1.71 18 1 14.1635 8.9047 9.4506 106.594 87.319 118.881 0.095 995.945 1.71 20 2 12.9233 11.0362 7.5133 77.575 76.526 75.797 0.140 996.558 1.71 18 1 11.4977 11.0421 8.5774 98.365 74.572 76.715 0.130 1000.561 1.72 18 1 12.1512 9.7480 8.7780 95.326 85.570 104.533 0.150 1001.453 1.72 18 1 15.7294 7.2286 10.1593 89.475 119.556 86.211 0.139 1007.215 1.73 18 1 15.1517 10.4340 8.0283 79.384 63.839 62.185 0.132 1044.324 1.79 18 1 13.2432 5.7728 14.6854 90.000 111.537 90.000 0.092 1227.077 2.11 20 1 13.7861 8.4738 10.6015 90.000 97.780 90.000 0.079 1228.551 2.11 20 5 13.8007 8.4746 10.6139 90.000 98.236 90.000 0.107 1533.016 2.63 19 1 15.7584 8.4752 13.2436 90.000 119.921 90.000 0.107 1533.208 2.63 19 8 13.2441 8.4764 14.6793 90.000 111.506 90.000 0.112 1534.314 2.64 19 1 13.2464 8.4918 14.6571 90.000 111.470 90.000 0.139 1597.444 2.75 18 3 13.8191 8.4800 13.7977 90.000 98.898 90.000 0.124 1610.134 2.77 19 1 17.9088 13.1897 7.0936 90.000 106.070 90.000 0.113 1614.836 2.77 19 3 17.9625 13.1900 7.0959 90.000 106.153 90.000 0.143 1630.839 2.80 19 1 17.3639 13.1894 7.1632 90.000 96.223 90.000 0.143 1630.855 2.80 19 2 19.4882 13.1897 7.1629 90.000 117.654 90.000 0.148 1666.332 2.86 19 5 7.1921 16.9891 14.8281 90.000 113.117 90.000 0.149 1666.509 2.86 19 3 7.1926 16.9908 13.7053 90.000 95.737 90.000 0.117 1696.292 2.91 19 3 14.5595 17.2529 7.4543 90.000 115.054 90.000 0.117 1696.634 2.92 19 7 13.2524 17.2544 7.4550 90.000 95.565 90.000 0.125 1699.661 2.92 19 1 14.5891 17.2504 7.4698 90.000 115.296 90.000 0.117 1703.678 2.93 19 9 7.4946 17.2347 14.3313 90.000 113.025 90.000 0.117 1703.874 2.93 19 3 7.4943 17.2371 13.3245 90.000 98.151 90.000 0.133 1722.604 2.96 19 3 14.5843 16.3971 7.6915 90.000 110.524 90.000 0.133 1722.865 2.96 19 1 7.6912 16.4000 13.8998 90.000 100.686 90.000 0.145 1724.498 2.96 18 1 18.5694 13.1898 7.5776 90.000 111.694 90.000 0.137 1726.438 2.97 19 1 13.9422 16.3995 7.6847 90.000 100.713 90.000 0.074 1815.469 3.12 20 2 15.6793 8.4859 13.6543 90.000 92.146 90.000 0.140 1816.498 3.12 19 1 17.9307 13.3594 8.5236 90.000 117.169 90.000 0.139 1816.607 3.12 19 2 18.2481 13.3600 8.5237 90.000 119.050 90.000 0.117 1818.283 3.12 18 3 15.2844 16.9796 7.8498 90.000 116.806 90.000 0.117 1818.455 3.12 18 8 7.8503 16.9796 13.6761 90.000 94.021 90.000 0.105 1826.749 3.14 20 3 15.7833 8.4737 13.6666 90.000 91.943 90.000 0.109 1834.332 3.15 18 1 8.0540 17.2677 14.3419 90.000 113.124 90.000 0.138 1870.164 3.21 19 4 13.5401 10.4717 13.2566 90.000 95.753 90.000 0.097 1880.009 3.23 19 2 20.0332 10.4986 9.0511 90.000 99.037 90.000 0.126 1889.137 3.25 18 2 8.2937 17.2690 15.1701 90.000 119.602 90.000 0.126 1889.365 3.25 18 2 8.2940 17.2709 13.2139 90.000 93.470 90.000 0.143 1898.604 3.26 19 2 13.7138 10.4885 13.2529 90.000 95.135 90.000 0.149 1899.065 3.26 20 1 19.9673 7.2103 13.2281 90.000 94.306 90.000 0.144 1902.341 3.27 18 1 17.0195 13.6327 8.2096 90.000 92.916 90.000 0.148 1905.237 3.27 18 1 16.4722 14.5710 8.4259 90.000 109.595 90.000 0.148 1905.346 3.27 18 1 15.7861 14.5712 8.4265 90.000 100.579 90.000 0.092 1905.527 3.27 19 8 13.2445 10.5296 14.6902 90.000 111.546 90.000 0.093 1905.688 3.27 19 1 15.7585 10.5301 13.2453 90.000 119.883 90.000 0.119 1914.627 3.29 19 6 14.9429 17.2611 8.4096 90.000 118.033 90.000 0.120 1914.748 3.29 19 2 8.4096 17.2623 13.2627 90.000 96.010 90.000 0.106 1924.289 3.31 19 3 13.2431 10.6349 14.6887 90.000 111.538 90.000 0.106 1924.463 3.31 19 3 15.7585 10.6348 13.2423 90.000 119.869 90.000 0.123 1936.613 3.33 19 1 19.8592 12.6005 8.1550 90.000 108.376 90.000 0.122 1936.767 3.33 19 4 18.9427 12.6007 8.1550 90.000 95.742 90.000 0.135 1961.166 3.37 19 1 17.2600 13.1898 8.6545 90.000 95.502 90.000 0.118 1961.367 3.37 18 1 18.6013 13.1903 8.6193 90.000 111.960 90.000 0.092 1985.277 3.41 18 4 17.4932 13.1897 8.6346 90.000 94.801 90.000 0.092 1985.586 3.41 18 4 18.8566 13.1898 8.6361 90.000 112.419 90.000 0.092 1985.693 3.41 18 1 20.1360 13.1907 8.6358 90.000 120.038 90.000 0.128 2038.251 3.50 18 1 8.9537 17.2592 13.1898 90.000 90.168 90.000 0.137 2045.989 3.52 18 2 17.2550 13.1898 8.9898 90.000 90.145 90.000 =============================================================================== CELL PROPOSALS most frequently found : =============================================================================== Rp Vol Vol/V1 Ind Nsol a b c alpha beta gamma 0.117 1703.678 1.00 19 9 7.4946 17.2347 14.3313 90.000 113.025 90.000 0.117 1818.455 1.07 18 8 7.8503 16.9796 13.6761 90.000 94.021 90.000 0.107 1533.208 0.90 19 8 13.2441 8.4764 14.6793 90.000 111.506 90.000 0.092 1905.527 1.12 19 8 13.2445 10.5296 14.6902 90.000 111.546 90.000 0.117 1696.634 1.00 19 7 13.2524 17.2544 7.4550 90.000 95.565 90.000 0.119 1914.627 1.12 19 6 14.9429 17.2611 8.4096 90.000 118.033 90.000 0.079 1228.551 0.72 20 5 13.8007 8.4746 10.6139 90.000 98.236 90.000 0.148 1666.332 0.98 19 5 7.1921 16.9891 14.8281 90.000 113.117 90.000 0.113 909.802 0.53 19 5 10.6296 10.3998 8.4998 77.798 90.364 97.730 0.092 1985.277 1.17 18 4 17.4932 13.1897 8.6346 90.000 94.801 90.000 0.138 1870.164 1.10 19 4 13.5401 10.4717 13.2566 90.000 95.753 90.000 0.122 1936.767 1.14 19 4 18.9427 12.6007 8.1550 90.000 95.742 90.000 0.109 947.970 0.56 19 4 11.1506 9.0408 10.0246 83.351 92.697 109.189 0.144 989.212 0.58 19 4 15.4054 9.1684 8.3111 103.641 61.301 103.987 0.109 978.184 0.57 20 4 9.1518 10.6571 10.1968 98.916 88.229 95.275 0.097 985.557 0.58 19 4 11.0122 10.5258 8.9707 80.730 87.364 73.813 0.137 954.214 0.56 18 4 11.6439 10.6504 9.0092 88.796 81.708 59.844 0.092 1985.586 1.17 18 4 18.8566 13.1898 8.6361 90.000 112.419 90.000 0.133 1722.604 1.01 19 3 14.5843 16.3971 7.6915 90.000 110.524 90.000 0.106 1924.463 1.13 19 3 15.7585 10.6348 13.2423 90.000 119.869 90.000 0.149 1666.509 0.98 19 3 7.1926 16.9908 13.7053 90.000 95.737 90.000 0.117 1696.292 1.00 19 3 14.5595 17.2529 7.4543 90.000 115.054 90.000 0.105 1826.749 1.07 20 3 15.7833 8.4737 13.6666 90.000 91.943 90.000 0.106 1924.289 1.13 19 3 13.2431 10.6349 14.6887 90.000 111.538 90.000 0.117 1818.283 1.07 18 3 15.2844 16.9796 7.8498 90.000 116.806 90.000 0.100 983.017 0.58 18 3 11.5811 9.8350 9.6611 100.015 113.395 78.095 0.139 1597.444 0.94 18 3 13.8191 8.4800 13.7977 90.000 98.898 90.000 0.113 1614.836 0.95 19 3 17.9625 13.1900 7.0959 90.000 106.153 90.000 0.123 756.798 0.44 19 3 8.2707 10.7322 8.8065 86.789 84.807 76.601 0.123 905.325 0.53 18 3 12.1917 9.3653 9.1242 85.016 60.872 90.227 0.126 937.324 0.55 19 3 12.3010 10.5664 7.2937 94.046 82.683 88.436 0.140 945.029 0.55 18 3 12.9162 9.6326 8.2143 104.601 73.273 90.605 0.117 1703.874 1.00 19 3 7.4943 17.2371 13.3245 90.000 98.151 90.000 0.145 961.153 0.56 18 2 14.2198 10.6043 7.4122 81.922 73.048 110.842 0.099 978.786 0.57 18 2 11.7794 9.5081 9.9536 100.091 94.074 115.309 0.074 1815.469 1.07 20 2 15.6793 8.4859 13.6543 90.000 92.146 90.000 0.137 2045.989 1.20 18 2 17.2550 13.1898 8.9898 90.000 90.145 90.000 0.114 915.368 0.54 19 2 14.5193 9.1520 7.9870 71.693 65.311 83.293 0.120 981.283 0.58 20 2 10.6571 10.2319 9.1564 91.878 95.306 80.827 0.126 990.490 0.58 18 2 11.6798 10.0405 9.5377 80.518 92.067 64.728 0.146 791.203 0.46 18 2 15.4384 5.8604 9.5151 99.827 69.337 97.650 0.144 811.302 0.48 18 2 15.0556 8.8164 9.0814 72.332 67.165 116.506 0.149 816.307 0.48 18 2 10.6033 7.9612 10.1663 73.932 88.526 81.880 0.134 889.900 0.52 18 2 15.3497 7.3807 9.2432 81.508 60.580 77.645 0.116 921.376 0.54 18 2 13.9045 10.1665 8.1139 115.189 88.726 115.186 0.125 993.035 0.58 20 2 10.9799 10.3592 9.4801 104.845 90.402 106.965 0.095 995.945 0.58 20 2 12.9233 11.0362 7.5133 77.575 76.526 75.797 0.131 806.490 0.47 19 2 14.3027 9.1551 8.8130 107.006 110.468 117.277 0.146 974.043 0.57 18 2 15.0177 7.9228 9.0485 65.367 95.459 93.185 0.134 772.876 0.45 18 2 12.1754 8.9145 8.4083 75.829 60.925 81.480 0.141 922.677 0.54 18 2 8.7224 10.6414 10.0246 90.770 82.911 88.046 0.135 969.009 0.57 18 2 12.5997 9.5065 8.6948 71.765 82.186 79.460 0.113 874.940 0.51 18 2 8.8902 10.6698 9.5237 85.766 103.661 92.878 0.145 851.898 0.50 18 2 15.7217 8.3078 7.5895 70.041 66.115 81.505 0.129 886.336 0.52 18 2 12.6352 10.6746 7.3415 84.392 114.743 85.154 0.101 982.640 0.58 18 2 11.7678 9.6594 9.8362 79.966 93.430 64.548 0.139 1816.607 1.07 19 2 18.2481 13.3600 8.5237 90.000 119.050 90.000 0.139 822.430 0.48 18 2 15.7892 7.7955 8.2529 111.372 110.516 101.339 0.124 756.885 0.44 19 2 11.9375 8.2685 8.8061 95.193 90.712 61.038 0.136 989.010 0.58 18 2 13.0015 10.5823 7.2657 85.377 96.373 93.347 0.126 1889.365 1.11 18 2 8.2940 17.2709 13.2139 90.000 93.470 90.000 0.143 1898.604 1.11 19 2 13.7138 10.4885 13.2529 90.000 95.135 90.000 0.145 810.574 0.48 18 2 11.6078 10.3633 7.4899 84.375 67.747 99.229 0.097 1880.009 1.10 19 2 20.0332 10.4986 9.0511 90.000 99.037 90.000 0.141 884.286 0.52 18 2 11.8658 9.3533 8.4752 104.309 101.527 79.511 0.121 851.235 0.50 19 2 13.2915 7.7176 9.3877 107.815 92.434 109.771 0.143 1630.855 0.96 19 2 19.4882 13.1897 7.1629 90.000 117.654 90.000 0.140 933.897 0.55 18 2 11.1487 9.3281 9.5381 83.176 108.133 95.738 0.107 978.001 0.57 19 2 11.4783 10.2542 9.2565 100.430 68.406 103.948 0.120 1914.748 1.12 19 2 8.4096 17.2623 13.2627 90.000 96.010 90.000 0.126 1889.137 1.11 18 2 8.2937 17.2690 15.1701 90.000 119.602 90.000 0.149 774.645 0.45 18 2 8.4193 10.7093 9.2379 89.633 69.478 83.547 0.134 989.623 0.58 18 2 13.2981 8.6327 8.8308 79.825 82.711 89.605 =============================================================================== 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 0.215 1228.551 1.00 19 5 13.8007 8.4746 10.6139 90.000 98.236 90.000 0.242 1826.749 1.49 18 3 15.7833 8.4737 13.6666 90.000 91.943 90.000 0.206 979.982 0.80 18 1 14.3449 10.8341 6.6938 81.624 87.579 107.055 0.152 1815.469 1.48 18 2 15.6793 8.4859 13.6543 90.000 92.146 90.000 0.245 1614.836 1.31 18 3 17.9625 13.1900 7.0959 90.000 106.153 90.000 0.277 1914.627 1.56 18 6 14.9429 17.2611 8.4096 90.000 118.033 90.000 0.275 1914.748 1.56 18 2 8.4096 17.2623 13.2627 90.000 96.010 90.000 =============================================================================== THE SELECTION OF THE "BEST" CELL smallest Rp ? smallest V ? highest symmetry ? etc ? DEPENDS ON YOU, EXCLUSIVELY. =============================================================================== 10-Oct-2003 15 hour 24 min 9 Sec ICDD 49-2190 ! Wavelength, zeropoint, Ngrid 1.540560 0.0000 0 ! Codes for symmetry 0 0 0 0 1 0 ! W, Nind 0.300 2 !Pmin, Pmax, Vmin, Vmax, Rmin, Rmax, Rmaxref 7. 15. 1100. 1300. 0.05 0.25 0.50 ! Ntests, Nruns 2000000 10 ! 2-theta Intensity 8.390300 23.00000 12.28204 54.00000 12.97300 25.00000 13.41484 100.0000 14.34102 23.00000 15.38049 41.00000 16.65806 91.00000 16.89583 12.00000 17.81967 13.00000 19.52368 8.000000 19.87087 3.000000 20.14760 6.000000 21.65899 16.00000 21.88865 14.00000 22.69347 31.00000 23.14703 14.00000 23.83121 7.000000 24.66806 5.000000 25.42746 2.000000 26.07370 18.00000 26.22454 5.000000 26.97514 7.000000 27.17891 4.000000 27.50994 1.000000 28.13709 3.000000 28.30851 2.000000 28.71148 6.000000 29.14955 13.00000 ================================================================= McMaille version 3.04 by A. Le Bail - 2002 - alb@cristal.org ================================================================= Using generic filename : 49-2190-new 16-Oct-2003 16 hour 0 min 15 Sec ICDD 49-2190 Wavelength : 1.54056 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 7.000000 15.00000 1100.000 1300.000 Min/Max volumes 1100.000 1300.000 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 8.390 10.5296 23.000 0.300 12.282 7.2005 54.000 0.300 12.973 6.8185 25.000 0.300 13.415 6.5949 100.000 0.300 14.341 6.1710 23.000 0.300 15.380 5.7562 41.000 0.300 16.658 5.3175 91.000 0.300 16.896 5.2432 12.000 0.300 17.820 4.9734 13.000 0.300 19.524 4.5430 8.000 0.300 19.871 4.4644 3.000 0.300 20.148 4.4037 6.000 0.300 21.659 4.0997 16.000 0.300 21.889 4.0572 14.000 0.300 22.693 3.9151 31.000 0.300 23.147 3.8394 14.000 0.300 23.831 3.7307 7.000 0.300 24.668 3.6060 5.000 0.300 25.427 3.5000 2.000 0.300 26.074 3.4147 18.000 0.300 26.225 3.3954 5.000 0.300 26.975 3.3026 7.000 0.300 27.179 3.2783 4.000 0.300 27.510 3.2396 1.000 0.300 28.137 3.1688 3.000 0.300 28.309 3.1500 2.000 0.300 28.711 3.1067 6.000 0.300 29.150 3.0610 13.000 0.300 Dmin = 3.041000 16-Oct-2003 16 hour 0 min 15 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 0.085 1229.021 1.00 28 15 10.6178 8.4752 13.7998 90.000 98.232 90.000 0.100 1228.103 1.00 28 1 10.6103 8.4738 13.7886 90.000 97.853 90.000 WARNING - WARNING - WARNING : Same solution found Nsol = 15 times, you should probably reduce the test numbers... "Best" cell with smallest Rp : ------------------------------ PROGRAM *** CELREF *** (J.LAUGIER & A.FILHOL 10/78) OBSERVABLE NUMBER : 27 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 1.5406 10.6178 8.4752 13.7998 90.000 98.232 90.000 RECIPROCAL CELL : 0.09516 0.11799 0.07322 90.000 81.768 90.000 VOLUME (A**3) : 1229.021 NUMBER OF INDEPENDENT PARAMETERS : 5 FINAL VALUES : (STANDARD DEVIATIONS : 2nd LINE) ZERO LAMBDA A B C ALPHA BETA GAMMA -0.017 1.5406 10.6184 8.5011 13.8082 90.000 98.232 90.000 0.011 0.0000 0.0061 0.0056 0.0076 0.000 0.049 0.000 RECIPROCAL CELL : 0.09516 0.11763 0.07317 90.000 81.768 90.000 VOLUME (A**3) : 1233.600 H K L TH(OBS) TH-ZERO TH(CALC) DIFF. 1 0 0 8.390 8.373 8.407 -0.033 0 1 1 12.282 12.265 12.251 0.014 0 0 2 12.973 12.956 12.945 0.011 1 1 0 13.415 13.398 13.385 0.013 1 1 -1 14.341 14.324 14.339 -0.015 1 1 1 15.380 15.364 15.396 -0.032 0 1 2 16.658 16.641 16.632 0.009 2 0 0 16.896 16.879 16.859 0.020 1 1 -2 17.820 17.803 17.796 0.007 1 1 2 19.524 19.507 19.492 0.015 2 1 0 19.871 19.854 19.847 0.007 2 1 -1 20.148 20.131 20.119 0.011 2 1 1 21.659 21.642 21.641 0.001 1 1 -3 22.693 22.677 22.669 0.008 1 2 -1 23.147 23.130 23.134 -0.004 1 2 1 23.831 23.814 23.815 -0.001 0 2 2 24.668 24.651 24.646 0.005 3 0 0 25.427 25.411 25.405 0.005 0 0 4 26.074 26.057 26.060 -0.003 1 0 -4 26.225 26.208 26.226 -0.019 2 2 0 26.975 26.958 26.958 0.000 3 0 1 27.179 27.162 27.146 0.016 3 1 0 27.510 27.493 27.517 -0.024 0 1 4 28.137 28.120 28.126 -0.005 1 1 -4 28.309 28.292 28.281 0.011 0 2 3 28.711 28.695 28.702 -0.007 3 1 1 29.150 29.133 29.141 -0.008 M(20) = 20.46 F(20) = 40.08 ( 0.0116, 43) Final Rp on the .prf = 0.1790815 =============================================================================== CELL PROPOSALS sorted by increasing volume : =============================================================================== Rp Vol Vol/V1 Ind Nsol a b c alpha beta gamma 0.100 1228.103 1.00 28 1 10.6103 8.4738 13.7886 90.000 97.853 90.000 0.085 1229.021 1.00 28 15 10.6178 8.4752 13.7998 90.000 98.232 90.000 "Best" cell with smallest volume : --------------------------------- PROGRAM *** CELREF *** (J.LAUGIER & A.FILHOL 10/78) OBSERVABLE NUMBER : 21 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 1.5406 10.6103 8.4738 13.7886 90.000 97.853 90.000 RECIPROCAL CELL : 0.09514 0.11801 0.07321 90.000 82.147 90.000 VOLUME (A**3) : 1228.102 NUMBER OF INDEPENDENT PARAMETERS : 5 FINAL VALUES : (STANDARD DEVIATIONS : 2nd LINE) ZERO LAMBDA A B C ALPHA BETA GAMMA 0.004 1.5406 10.6036 8.4928 13.7953 90.000 97.882 90.000 0.017 0.0000 0.0090 0.0107 0.0112 0.000 0.044 0.000 RECIPROCAL CELL : 0.09521 0.11775 0.07318 90.000 82.118 90.000 VOLUME (A**3) : 1230.575 H K L TH(OBS) TH-ZERO TH(CALC) DIFF. 1 0 0 8.373 8.377 8.411 -0.034 0 1 1 12.265 12.269 12.260 0.009 0 0 2 12.956 12.960 12.946 0.014 1 1 0 13.398 13.402 13.396 0.006 1 1 1 15.364 15.368 15.384 -0.017 0 1 2 16.641 16.645 16.639 0.006 2 0 0 16.879 16.883 16.868 0.015 0 0 3 19.507 19.511 19.472 0.039 2 1 0 19.854 19.858 19.861 -0.003 1 0 -3 20.131 20.135 20.140 -0.006 2 1 1 21.642 21.646 21.623 0.024 2 0 2 22.677 22.681 22.708 -0.027 1 2 1 23.814 23.818 23.821 -0.003 1 1 3 24.651 24.655 24.661 -0.006 3 0 0 25.411 25.415 25.419 -0.005 0 0 4 26.057 26.061 26.062 -0.001 2 1 -3 26.208 26.212 26.242 -0.030 3 0 -2 26.958 26.962 26.953 0.009 3 1 -1 27.493 27.497 27.478 0.019 0 1 4 28.120 28.124 28.131 -0.007 2 0 -4 29.133 29.137 29.140 -0.003 M(20) = 12.14 F(20) = 27.72 ( 0.0139, 52) =============================================================================== CELL PROPOSALS most frequently found : =============================================================================== Rp Vol Vol/V1 Ind Nsol a b c alpha beta gamma 0.085 1229.021 1.00 28 15 10.6178 8.4752 13.7998 90.000 98.232 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 0.211 1229.021 1.00 26 15 10.6178 8.4752 13.7998 90.000 98.232 90.000 =============================================================================== THE SELECTION OF THE "BEST" CELL smallest Rp ? smallest V ? highest symmetry ? etc ? DEPENDS ON YOU, EXCLUSIVELY. =============================================================================== 16-Oct-2003 16 hour 0 min 53 Sec