Operator: A. Le Bail February 2004 Program McMaille ICDD 43-1748 Indexing benchmark B-1 ! Wavelength, zeropoint and NGRID 1.5418 0.00 3 ! Couples of 2-theta and intensities 6.712 10 13.171 10 13.584 16 14.882 10 15.498 40 16.528 37 17.430 34 18.928 100 19.808 12 20.148 60 20.852 90 22.539 22 23.680 13 23.982 18 25.088 56 25.844 20 26.556 12 27.412 78 28.272 24 29.786 14 ================================================================= McMaille version 3.04 by A. Le Bail - 2002 - alb@cristal.org ================================================================= Using generic filename : b-1 13-Feb-2004 13 hour 12 min 38 Sec ICDD 43-1748 Indexing benchmark B-1 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 6.712 13.1688 10.000 0.300 13.171 6.7218 10.000 0.300 13.584 6.5184 16.000 0.300 14.882 5.9527 10.000 0.300 15.498 5.7174 40.000 0.300 16.528 5.3634 37.000 0.300 17.430 5.0878 34.000 0.300 18.928 4.6884 100.000 0.300 19.808 4.4820 12.000 0.300 20.148 4.4072 60.000 0.300 20.852 4.2599 90.000 0.300 22.539 3.9448 22.000 0.300 23.680 3.7572 13.000 0.300 23.982 3.7106 18.000 0.300 25.088 3.5494 56.000 0.300 25.844 3.4473 20.000 0.300 26.556 3.3565 12.000 0.300 27.412 3.2536 78.000 0.300 28.272 3.1565 24.000 0.300 29.786 2.9994 14.000 0.300 Dmin = 2.979439 13-Feb-2004 13 hour 12 min 38 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 0.099 1827.877 1.00 20 1 7.2519 18.7535 13.4653 90.000 93.490 90.000 0.101 1622.933 0.89 19 1 13.0903 9.3769 13.2491 90.000 93.675 90.000 0.107 1506.328 0.82 18 2 15.4652 8.1872 12.2941 90.000 104.607 90.000 0.107 1947.153 1.07 18 1 12.6643 11.9736 13.4168 90.000 106.850 90.000 0.108 1506.200 0.82 18 1 17.1583 8.1873 12.2926 90.000 119.283 90.000 0.110 1453.416 0.80 19 1 18.5879 12.0162 6.7221 90.000 104.528 90.000 0.110 1754.833 0.96 19 1 14.3523 9.3762 13.1137 90.000 96.062 90.000 0.113 1984.752 1.09 20 6 14.0097 12.7746 11.5447 90.000 106.135 90.000 0.114 1984.542 1.09 20 1 15.4797 12.7728 11.5456 90.000 119.617 90.000 0.114 1686.329 0.92 18 1 10.1870 13.0142 13.8189 90.000 113.006 90.000 0.114 1799.113 0.98 18 1 18.6487 14.0659 7.3451 90.000 110.968 90.000 0.116 1953.411 1.07 18 1 18.5909 8.9981 11.6916 90.000 92.825 90.000 0.116 1923.513 1.05 18 1 14.2262 10.1947 13.5402 90.000 101.620 90.000 0.116 1983.828 1.09 19 1 18.6563 8.8161 13.5924 90.000 117.455 90.000 0.117 1649.085 0.90 20 2 12.3544 13.0968 10.7369 90.000 108.334 90.000 0.118 1648.878 0.90 20 1 13.5784 13.0975 10.7356 90.000 120.274 90.000 0.118 1988.504 1.09 19 2 17.3324 8.8149 13.5826 90.000 106.620 90.000 0.118 1513.408 0.83 20 2 12.7731 8.8162 13.5067 90.000 95.724 90.000 0.118 1027.011 0.56 18 1 8.8344 16.3879 7.1097 90.000 93.843 90.000 0.119 1442.894 0.79 18 1 18.0985 7.0012 11.6905 90.000 103.078 90.000 0.119 1442.733 0.79 18 1 19.1940 7.0015 11.6902 90.000 113.315 90.000 0.119 1801.521 0.99 19 1 13.2879 18.7533 7.3202 90.000 99.030 90.000 0.120 1801.533 0.99 19 2 7.3205 18.7533 14.1273 90.000 111.737 90.000 0.120 1792.427 0.98 18 1 11.1310 12.5627 13.8369 90.000 112.125 90.000 0.120 1874.621 1.03 19 1 7.8757 19.5231 13.3009 90.000 113.561 90.000 0.120 1866.637 1.02 20 1 19.3968 13.0449 7.6323 90.000 104.857 90.000 0.121 1950.929 1.07 18 1 13.4378 12.1010 12.5356 90.000 106.848 90.000 0.121 1866.496 1.02 20 2 18.9359 13.0431 7.6327 90.000 98.067 90.000 0.121 1674.734 0.92 20 1 15.7503 8.1958 13.7040 90.000 108.787 90.000 0.121 1945.335 1.06 19 2 13.1408 13.4355 11.0600 90.000 94.969 90.000 0.121 1874.646 1.03 19 1 12.4581 19.5234 7.8755 90.000 101.859 90.000 0.121 1668.002 0.91 20 2 15.6932 8.1908 13.6860 90.000 108.530 90.000 0.121 1873.540 1.02 20 1 18.9554 13.0773 7.6394 90.000 98.365 90.000 0.122 1742.932 0.95 20 1 18.5221 7.2522 13.0367 90.000 95.559 90.000 0.123 1896.755 1.04 19 2 10.7764 13.5244 13.1136 90.000 97.058 90.000 0.124 1962.980 1.07 19 2 12.0129 15.7814 10.8603 90.000 107.557 90.000 0.125 1985.418 1.09 18 1 14.1431 12.6259 11.5831 90.000 106.283 90.000 0.125 1963.677 1.07 18 1 18.6616 16.0968 7.4538 90.000 118.716 90.000 0.125 1825.182 1.00 18 1 16.6152 8.8157 12.4823 90.000 93.366 90.000 0.125 1574.951 0.86 18 1 14.1963 9.6608 11.4861 90.000 91.208 90.000 0.126 1834.292 1.00 19 1 17.4106 8.1993 14.1859 90.000 115.072 90.000 0.126 1969.105 1.08 18 1 18.0940 8.5538 12.8443 90.000 97.894 90.000 0.126 1963.536 1.07 18 1 17.4106 16.0951 7.4542 90.000 109.947 90.000 0.126 1556.226 0.85 18 1 9.4022 13.0358 12.7319 90.000 94.233 90.000 0.127 1663.730 0.91 19 1 13.5777 13.0911 10.8163 90.000 120.075 90.000 0.128 1663.769 0.91 19 1 10.8161 13.0918 12.4159 90.000 108.856 90.000 0.128 1936.236 1.06 18 1 16.0423 17.7467 7.4823 90.000 114.640 90.000 0.128 1759.655 0.96 20 2 14.3510 18.7540 7.1500 90.000 113.876 90.000 0.128 1691.292 0.93 20 1 19.2280 6.5357 13.4980 90.000 94.393 90.000 0.128 1531.301 0.84 18 1 5.9869 19.5322 14.1505 90.000 112.270 90.000 0.129 1919.289 1.05 19 1 15.3985 17.8320 7.0553 90.000 97.815 90.000 0.129 1815.407 0.99 18 1 13.3881 10.1012 14.2341 90.000 109.423 90.000 0.130 1861.911 1.02 19 2 10.7082 13.0141 13.7717 90.000 104.033 90.000 0.131 1498.569 0.82 19 1 19.2022 6.5466 13.5691 90.000 118.535 90.000 0.131 1766.183 0.97 18 1 11.4416 13.1343 12.0178 90.000 102.055 90.000 0.131 1737.997 0.95 19 1 7.1235 18.7477 13.2478 90.000 100.785 90.000 0.132 1987.848 1.09 18 1 17.1950 9.6186 13.8939 90.000 120.111 90.000 0.132 1643.425 0.90 19 1 13.5122 11.9307 11.3177 90.000 115.744 90.000 0.132 1953.178 1.07 18 1 17.3141 16.0898 7.4620 90.000 110.019 90.000 0.132 1991.656 1.09 20 1 19.5486 7.7338 13.7509 90.000 106.661 90.000 0.132 1914.472 1.05 18 1 16.1442 17.1967 7.3504 90.000 110.254 90.000 0.132 1854.806 1.01 18 2 19.4136 7.4756 13.9804 90.000 113.913 90.000 0.132 1643.792 0.90 18 1 13.2276 9.6467 12.8887 90.000 91.827 90.000 0.133 1805.612 0.99 19 2 18.9268 7.2275 13.3219 90.000 97.770 90.000 0.134 1953.188 1.07 18 1 16.3362 16.1046 7.4553 90.000 95.241 90.000 0.134 2002.895 1.10 19 1 11.4067 13.4374 13.0967 90.000 93.852 90.000 0.134 1754.705 0.96 19 1 13.1950 18.7312 7.1377 90.000 95.927 90.000 0.134 1996.407 1.09 18 1 15.5996 16.4007 8.8713 90.000 118.406 90.000 0.135 1676.601 0.92 20 1 15.7630 8.1728 13.7580 90.000 108.924 90.000 0.135 1994.608 1.09 18 2 11.4096 17.1677 10.8306 90.000 109.914 90.000 0.135 1973.296 1.08 20 2 13.9957 12.6332 11.6362 90.000 106.439 90.000 0.136 1952.798 1.07 18 1 17.4758 9.3776 12.9293 90.000 112.836 90.000 0.136 1505.387 0.82 18 2 14.3607 13.4092 7.9821 90.000 101.654 90.000 0.136 1775.739 0.97 19 2 19.4100 6.9195 13.4075 90.000 99.556 90.000 0.136 1983.697 1.09 19 2 13.8010 13.5931 11.0387 90.000 106.682 90.000 0.136 1939.068 1.06 19 1 13.8740 18.7544 7.9061 90.000 109.508 90.000 0.136 1828.056 1.00 19 1 16.6480 8.8147 12.4862 90.000 93.911 90.000 0.137 1704.003 0.93 20 1 14.2559 11.7688 11.1037 90.000 113.838 90.000 0.137 1930.350 1.06 18 1 19.9382 11.1337 8.8269 90.000 99.890 90.000 0.137 1907.897 1.04 19 2 7.7529 18.7533 14.0723 90.000 111.173 90.000 0.137 1938.928 1.06 19 1 13.4815 18.7540 7.9051 90.000 104.044 90.000 0.137 1818.467 0.99 18 1 9.6657 17.6677 10.6991 90.000 95.571 90.000 0.137 1878.799 1.03 18 1 12.4195 15.2891 9.9106 90.000 93.275 90.000 0.137 1639.603 0.90 18 1 18.5705 8.1793 10.9327 90.000 99.123 90.000 0.138 1639.579 0.90 18 1 19.9992 8.1791 10.9334 90.000 113.542 90.000 0.138 1978.946 1.08 18 1 10.8401 15.5057 11.8533 90.000 96.647 90.000 0.138 1634.333 0.89 19 1 18.5870 13.2264 7.4745 90.000 117.200 90.000 0.138 1863.819 1.02 19 1 13.8371 11.7580 11.8528 90.000 104.871 90.000 0.139 1820.174 1.00 19 3 13.3328 14.2739 9.6397 90.000 97.174 90.000 0.139 1409.070 0.77 18 2 14.4494 8.1786 13.0313 90.000 113.796 90.000 0.139 2012.258 1.10 19 1 13.0337 13.5256 11.4345 90.000 93.386 90.000 0.139 1631.268 0.89 18 1 13.2117 12.1356 10.3392 90.000 100.246 90.000 0.140 1776.349 0.97 19 3 18.9715 12.1526 8.1503 90.000 109.034 90.000 0.140 1550.971 0.85 19 1 14.6326 16.5363 7.0920 90.000 115.337 90.000 0.140 1633.125 0.89 18 1 19.4998 6.5072 13.3827 90.000 105.902 90.000 0.140 1998.147 1.09 18 1 8.8709 16.3938 13.8145 90.000 95.959 90.000 0.140 1775.536 0.97 19 1 18.0404 12.1447 8.1525 90.000 96.260 90.000 0.141 1907.797 1.04 19 2 19.5277 12.1127 8.7757 90.000 113.207 90.000 0.141 1920.272 1.05 18 1 19.0304 12.6225 8.6303 90.000 112.137 90.000 0.141 1301.992 0.71 18 1 19.5185 5.6367 13.4274 90.000 118.196 90.000 0.141 1842.593 1.01 19 1 11.3798 13.4242 12.3392 90.000 102.175 90.000 0.142 1976.975 1.08 19 1 16.2002 13.0147 9.4088 90.000 94.741 90.000 0.142 1840.947 1.01 19 1 17.9294 7.3001 14.1519 90.000 96.345 90.000 0.142 1769.343 0.97 20 1 15.5177 8.4846 13.4826 90.000 94.638 90.000 0.142 1998.710 1.09 19 1 13.7610 11.9709 12.8284 90.000 108.949 90.000 0.143 1654.396 0.91 20 1 14.5226 9.3769 13.1425 90.000 112.422 90.000 0.143 1646.674 0.90 19 2 19.0433 12.9687 6.6725 90.000 92.197 90.000 0.143 1944.332 1.06 19 1 16.2676 9.1703 13.4356 90.000 104.053 90.000 0.144 1927.305 1.05 19 1 17.2573 9.0044 14.1181 90.000 118.537 90.000 0.144 1896.338 1.04 19 4 12.6957 13.0144 11.6897 90.000 100.943 90.000 0.144 1952.744 1.07 18 1 10.6681 15.6027 11.8425 90.000 97.847 90.000 0.144 1933.281 1.06 18 2 13.3163 11.9845 12.3952 90.000 102.225 90.000 0.144 1901.523 1.04 18 1 15.3382 9.3767 13.2285 90.000 91.883 90.000 0.144 1957.813 1.07 18 1 16.8747 12.1679 9.5977 90.000 96.555 90.000 0.144 2001.796 1.10 18 1 18.1647 8.8139 12.5141 90.000 92.379 90.000 0.144 1626.917 0.89 19 2 13.0327 9.3765 13.3323 90.000 93.043 90.000 0.144 1962.089 1.07 19 1 18.9373 7.8767 13.2821 90.000 97.968 90.000 0.144 1660.621 0.91 19 1 15.2089 8.1932 13.5477 90.000 100.364 90.000 0.145 1851.933 1.01 19 1 17.8074 8.1377 14.1502 90.000 115.424 90.000 0.145 1387.192 0.76 19 2 13.9088 9.3792 11.3645 90.000 110.661 90.000 0.145 1966.854 1.08 19 3 18.5445 18.7534 5.8023 90.000 102.914 90.000 0.145 1985.725 1.09 19 3 15.0278 14.0922 10.8368 90.000 120.089 90.000 0.146 1647.625 0.90 19 1 9.9747 12.9719 14.0809 90.000 115.269 90.000 0.146 1992.769 1.09 19 1 13.4497 13.4691 11.7129 90.000 110.089 90.000 0.146 1600.265 0.88 18 1 13.5948 8.5200 14.0638 90.000 100.774 90.000 0.146 1985.207 1.09 19 2 13.4135 14.0881 10.8388 90.000 104.249 90.000 0.146 1991.271 1.09 18 1 14.3688 19.4683 7.5387 90.000 109.222 90.000 0.146 1373.748 0.75 18 3 13.1451 13.5223 7.8065 90.000 98.104 90.000 0.147 1988.555 1.09 19 1 17.9605 19.3654 5.7259 90.000 93.134 90.000 0.147 1761.005 0.96 19 1 17.7165 7.4873 13.3453 90.000 95.852 90.000 0.147 1989.292 1.09 19 2 11.3020 13.5246 13.0447 90.000 93.911 90.000 0.147 1916.327 1.05 19 1 19.6593 11.9590 8.9018 90.000 113.702 90.000 0.147 1915.707 1.05 19 1 18.0208 11.9594 8.9027 90.000 93.195 90.000 0.148 1972.453 1.08 20 1 13.6899 11.9912 12.6450 90.000 108.154 90.000 0.148 1669.089 0.91 18 2 10.7051 13.0147 13.5428 90.000 117.798 90.000 0.148 1980.338 1.08 19 3 7.5011 19.5214 13.8280 90.000 102.039 90.000 0.148 1976.127 1.08 19 1 15.0110 13.5383 11.0401 90.000 118.264 90.000 0.148 1895.615 1.04 18 1 17.9495 9.6243 10.9868 90.000 92.858 90.000 0.148 1978.568 1.08 19 3 10.6514 15.5283 12.0792 90.000 97.974 90.000 0.148 1374.001 0.75 18 1 14.3148 13.5220 7.8078 90.000 114.612 90.000 0.149 1928.347 1.05 18 2 13.0589 13.3625 11.8154 90.000 110.727 90.000 0.149 1986.495 1.09 18 1 16.7402 8.8145 13.5649 90.000 97.043 90.000 0.149 1998.757 1.09 19 1 13.1364 13.4118 11.3706 90.000 93.861 90.000 0.149 1752.093 0.96 18 1 11.2726 13.0346 12.3770 90.000 105.541 90.000 0.150 1916.366 1.05 20 1 13.8361 11.7064 12.2233 90.000 104.543 90.000 0.150 1500.686 0.82 19 1 19.2420 6.5156 13.6355 90.000 118.616 90.000 0.150 1682.009 0.92 19 1 13.7703 16.3957 7.8823 90.000 109.065 90.000 0.150 1970.951 1.08 20 1 18.7524 7.8762 13.4882 90.000 98.371 90.000 0.150 1847.652 1.01 19 1 19.4392 7.1856 13.2400 90.000 92.493 90.000 "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 7.2519 18.7535 13.4653 90.000 93.490 90.000 RECIPROCAL CELL : 0.13815 0.05332 0.07440 90.000 86.510 90.000 VOLUME (A**3) : 1827.876 NUMBER OF INDEPENDENT PARAMETERS : 5 FINAL VALUES : (STANDARD DEVIATIONS : 2nd LINE) ZERO LAMBDA A B C ALPHA BETA GAMMA -0.025 1.5418 7.2553 18.7860 13.4800 90.000 93.506 90.000 0.026 0.0000 0.0109 0.0231 0.0179 0.000 0.063 0.000 RECIPROCAL CELL : 0.13809 0.05323 0.07432 90.000 86.494 90.000 VOLUME (A**3) : 1833.870 H K L TH(OBS) TH-ZERO TH(CALC) DIFF. 0 0 2 13.171 13.146 13.160 -0.014 1 0 -1 13.584 13.559 13.526 0.033 1 2 0 15.498 15.473 15.450 0.023 1 2 -1 16.528 16.503 16.506 -0.003 1 0 -2 17.430 17.405 17.435 -0.030 0 4 0 18.928 18.903 18.895 0.008 0 0 3 19.808 19.783 19.795 -0.012 1 3 1 20.148 20.123 20.121 0.002 1 2 2 20.852 20.827 20.833 -0.006 1 3 -2 22.539 22.514 22.520 -0.006 0 5 0 23.680 23.655 23.680 -0.025 1 0 3 23.982 23.957 23.968 -0.011 2 0 -1 25.088 25.063 25.074 -0.011 1 4 -2 25.844 25.819 25.819 0.000 0 0 4 26.556 26.531 26.498 0.033 1 5 -1 27.412 27.387 27.369 0.018 M(20) = 14.14 F(20) = 25.73 ( 0.0118, 66) Final Rp on the .prf = 0.2452170 =============================================================================== CELL PROPOSALS sorted by increasing volume : =============================================================================== Rp Vol Vol/V1 Ind Nsol a b c alpha beta gamma 0.118 1027.011 1.00 18 1 8.8344 16.3879 7.1097 90.000 93.843 90.000 0.141 1301.992 1.27 18 1 19.5185 5.6367 13.4274 90.000 118.196 90.000 0.146 1373.748 1.34 18 3 13.1451 13.5223 7.8065 90.000 98.104 90.000 0.148 1374.001 1.34 18 1 14.3148 13.5220 7.8078 90.000 114.612 90.000 0.145 1387.192 1.35 19 2 13.9088 9.3792 11.3645 90.000 110.661 90.000 0.139 1409.070 1.37 18 2 14.4494 8.1786 13.0313 90.000 113.796 90.000 0.119 1442.733 1.40 18 1 19.1940 7.0015 11.6902 90.000 113.315 90.000 0.119 1442.894 1.40 18 1 18.0985 7.0012 11.6905 90.000 103.078 90.000 0.110 1453.416 1.42 19 1 18.5879 12.0162 6.7221 90.000 104.528 90.000 0.131 1498.569 1.46 19 1 19.2022 6.5466 13.5691 90.000 118.535 90.000 0.150 1500.686 1.46 19 1 19.2420 6.5156 13.6355 90.000 118.616 90.000 0.136 1505.387 1.47 18 2 14.3607 13.4092 7.9821 90.000 101.654 90.000 0.108 1506.200 1.47 18 1 17.1583 8.1873 12.2926 90.000 119.283 90.000 0.107 1506.328 1.47 18 2 15.4652 8.1872 12.2941 90.000 104.607 90.000 0.118 1513.408 1.47 20 2 12.7731 8.8162 13.5067 90.000 95.724 90.000 0.128 1531.301 1.49 18 1 5.9869 19.5322 14.1505 90.000 112.270 90.000 0.140 1550.971 1.51 19 1 14.6326 16.5363 7.0920 90.000 115.337 90.000 0.126 1556.226 1.52 18 1 9.4022 13.0358 12.7319 90.000 94.233 90.000 0.125 1574.951 1.53 18 1 14.1963 9.6608 11.4861 90.000 91.208 90.000 0.146 1600.265 1.56 18 1 13.5948 8.5200 14.0638 90.000 100.774 90.000 0.101 1622.933 1.58 19 1 13.0903 9.3769 13.2491 90.000 93.675 90.000 0.144 1626.917 1.58 19 2 13.0327 9.3765 13.3323 90.000 93.043 90.000 0.139 1631.268 1.59 18 1 13.2117 12.1356 10.3392 90.000 100.246 90.000 0.140 1633.125 1.59 18 1 19.4998 6.5072 13.3827 90.000 105.902 90.000 0.138 1634.333 1.59 19 1 18.5870 13.2264 7.4745 90.000 117.200 90.000 0.138 1639.579 1.60 18 1 19.9992 8.1791 10.9334 90.000 113.542 90.000 0.137 1639.603 1.60 18 1 18.5705 8.1793 10.9327 90.000 99.123 90.000 0.132 1643.425 1.60 19 1 13.5122 11.9307 11.3177 90.000 115.744 90.000 0.132 1643.792 1.60 18 1 13.2276 9.6467 12.8887 90.000 91.827 90.000 0.143 1646.674 1.60 19 2 19.0433 12.9687 6.6725 90.000 92.197 90.000 0.146 1647.625 1.60 19 1 9.9747 12.9719 14.0809 90.000 115.269 90.000 0.118 1648.878 1.61 20 1 13.5784 13.0975 10.7356 90.000 120.274 90.000 0.117 1649.085 1.61 20 2 12.3544 13.0968 10.7369 90.000 108.334 90.000 0.143 1654.396 1.61 20 1 14.5226 9.3769 13.1425 90.000 112.422 90.000 0.144 1660.621 1.62 19 1 15.2089 8.1932 13.5477 90.000 100.364 90.000 0.127 1663.730 1.62 19 1 13.5777 13.0911 10.8163 90.000 120.075 90.000 0.128 1663.769 1.62 19 1 10.8161 13.0918 12.4159 90.000 108.856 90.000 0.121 1668.002 1.62 20 2 15.6932 8.1908 13.6860 90.000 108.530 90.000 0.148 1669.089 1.63 18 2 10.7051 13.0147 13.5428 90.000 117.798 90.000 0.121 1674.734 1.63 20 1 15.7503 8.1958 13.7040 90.000 108.787 90.000 0.135 1676.601 1.63 20 1 15.7630 8.1728 13.7580 90.000 108.924 90.000 0.150 1682.009 1.64 19 1 13.7703 16.3957 7.8823 90.000 109.065 90.000 0.114 1686.329 1.64 18 1 10.1870 13.0142 13.8189 90.000 113.006 90.000 0.128 1691.292 1.65 20 1 19.2280 6.5357 13.4980 90.000 94.393 90.000 0.137 1704.003 1.66 20 1 14.2559 11.7688 11.1037 90.000 113.838 90.000 0.131 1737.997 1.69 19 1 7.1235 18.7477 13.2478 90.000 100.785 90.000 0.122 1742.932 1.70 20 1 18.5221 7.2522 13.0367 90.000 95.559 90.000 0.149 1752.093 1.71 18 1 11.2726 13.0346 12.3770 90.000 105.541 90.000 0.134 1754.705 1.71 19 1 13.1950 18.7312 7.1377 90.000 95.927 90.000 0.110 1754.833 1.71 19 1 14.3523 9.3762 13.1137 90.000 96.062 90.000 0.128 1759.655 1.71 20 2 14.3510 18.7540 7.1500 90.000 113.876 90.000 0.147 1761.005 1.71 19 1 17.7165 7.4873 13.3453 90.000 95.852 90.000 0.131 1766.183 1.72 18 1 11.4416 13.1343 12.0178 90.000 102.055 90.000 0.142 1769.343 1.72 20 1 15.5177 8.4846 13.4826 90.000 94.638 90.000 0.140 1775.536 1.73 19 1 18.0404 12.1447 8.1525 90.000 96.260 90.000 0.136 1775.739 1.73 19 2 19.4100 6.9195 13.4075 90.000 99.556 90.000 0.140 1776.349 1.73 19 3 18.9715 12.1526 8.1503 90.000 109.034 90.000 0.120 1792.427 1.75 18 1 11.1310 12.5627 13.8369 90.000 112.125 90.000 0.114 1799.113 1.75 18 1 18.6487 14.0659 7.3451 90.000 110.968 90.000 0.119 1801.521 1.75 19 1 13.2879 18.7533 7.3202 90.000 99.030 90.000 0.120 1801.533 1.75 19 2 7.3205 18.7533 14.1273 90.000 111.737 90.000 0.133 1805.612 1.76 19 2 18.9268 7.2275 13.3219 90.000 97.770 90.000 0.129 1815.407 1.77 18 1 13.3881 10.1012 14.2341 90.000 109.423 90.000 0.137 1818.467 1.77 18 1 9.6657 17.6677 10.6991 90.000 95.571 90.000 0.139 1820.174 1.77 19 3 13.3328 14.2739 9.6397 90.000 97.174 90.000 0.125 1825.182 1.78 18 1 16.6152 8.8157 12.4823 90.000 93.366 90.000 0.099 1827.877 1.78 20 1 7.2519 18.7535 13.4653 90.000 93.490 90.000 0.136 1828.056 1.78 19 1 16.6480 8.8147 12.4862 90.000 93.911 90.000 0.126 1834.292 1.79 19 1 17.4106 8.1993 14.1859 90.000 115.072 90.000 0.142 1840.947 1.79 19 1 17.9294 7.3001 14.1519 90.000 96.345 90.000 0.141 1842.593 1.79 19 1 11.3798 13.4242 12.3392 90.000 102.175 90.000 0.150 1847.652 1.80 19 1 19.4392 7.1856 13.2400 90.000 92.493 90.000 0.145 1851.933 1.80 19 1 17.8074 8.1377 14.1502 90.000 115.424 90.000 0.132 1854.806 1.81 18 2 19.4136 7.4756 13.9804 90.000 113.913 90.000 0.130 1861.911 1.81 19 2 10.7082 13.0141 13.7717 90.000 104.033 90.000 0.138 1863.819 1.81 19 1 13.8371 11.7580 11.8528 90.000 104.871 90.000 0.121 1866.496 1.82 20 2 18.9359 13.0431 7.6327 90.000 98.067 90.000 0.120 1866.637 1.82 20 1 19.3968 13.0449 7.6323 90.000 104.857 90.000 0.121 1873.540 1.82 20 1 18.9554 13.0773 7.6394 90.000 98.365 90.000 0.120 1874.621 1.83 19 1 7.8757 19.5231 13.3009 90.000 113.561 90.000 0.121 1874.646 1.83 19 1 12.4581 19.5234 7.8755 90.000 101.859 90.000 0.137 1878.799 1.83 18 1 12.4195 15.2891 9.9106 90.000 93.275 90.000 0.148 1895.615 1.85 18 1 17.9495 9.6243 10.9868 90.000 92.858 90.000 0.144 1896.338 1.85 19 4 12.6957 13.0144 11.6897 90.000 100.943 90.000 0.123 1896.755 1.85 19 2 10.7764 13.5244 13.1136 90.000 97.058 90.000 0.144 1901.523 1.85 18 1 15.3382 9.3767 13.2285 90.000 91.883 90.000 0.141 1907.797 1.86 19 2 19.5277 12.1127 8.7757 90.000 113.207 90.000 0.137 1907.897 1.86 19 2 7.7529 18.7533 14.0723 90.000 111.173 90.000 0.132 1914.472 1.86 18 1 16.1442 17.1967 7.3504 90.000 110.254 90.000 0.147 1915.707 1.87 19 1 18.0208 11.9594 8.9027 90.000 93.195 90.000 0.147 1916.327 1.87 19 1 19.6593 11.9590 8.9018 90.000 113.702 90.000 0.150 1916.366 1.87 20 1 13.8361 11.7064 12.2233 90.000 104.543 90.000 0.129 1919.289 1.87 19 1 15.3985 17.8320 7.0553 90.000 97.815 90.000 0.141 1920.272 1.87 18 1 19.0304 12.6225 8.6303 90.000 112.137 90.000 0.116 1923.513 1.87 18 1 14.2262 10.1947 13.5402 90.000 101.620 90.000 0.144 1927.305 1.88 19 1 17.2573 9.0044 14.1181 90.000 118.537 90.000 0.149 1928.347 1.88 18 2 13.0589 13.3625 11.8154 90.000 110.727 90.000 0.137 1930.350 1.88 18 1 19.9382 11.1337 8.8269 90.000 99.890 90.000 0.144 1933.281 1.88 18 2 13.3163 11.9845 12.3952 90.000 102.225 90.000 0.128 1936.236 1.89 18 1 16.0423 17.7467 7.4823 90.000 114.640 90.000 0.137 1938.928 1.89 19 1 13.4815 18.7540 7.9051 90.000 104.044 90.000 0.136 1939.068 1.89 19 1 13.8740 18.7544 7.9061 90.000 109.508 90.000 0.143 1944.332 1.89 19 1 16.2676 9.1703 13.4356 90.000 104.053 90.000 0.121 1945.335 1.89 19 2 13.1408 13.4355 11.0600 90.000 94.969 90.000 0.107 1947.153 1.90 18 1 12.6643 11.9736 13.4168 90.000 106.850 90.000 0.121 1950.929 1.90 18 1 13.4378 12.1010 12.5356 90.000 106.848 90.000 0.144 1952.744 1.90 18 1 10.6681 15.6027 11.8425 90.000 97.847 90.000 0.136 1952.798 1.90 18 1 17.4758 9.3776 12.9293 90.000 112.836 90.000 0.132 1953.178 1.90 18 1 17.3141 16.0898 7.4620 90.000 110.019 90.000 0.134 1953.188 1.90 18 1 16.3362 16.1046 7.4553 90.000 95.241 90.000 0.116 1953.411 1.90 18 1 18.5909 8.9981 11.6916 90.000 92.825 90.000 0.144 1957.813 1.91 18 1 16.8747 12.1679 9.5977 90.000 96.555 90.000 0.144 1962.089 1.91 19 1 18.9373 7.8767 13.2821 90.000 97.968 90.000 0.124 1962.980 1.91 19 2 12.0129 15.7814 10.8603 90.000 107.557 90.000 0.126 1963.536 1.91 18 1 17.4106 16.0951 7.4542 90.000 109.947 90.000 0.125 1963.677 1.91 18 1 18.6616 16.0968 7.4538 90.000 118.716 90.000 0.145 1966.854 1.92 19 3 18.5445 18.7534 5.8023 90.000 102.914 90.000 0.126 1969.105 1.92 18 1 18.0940 8.5538 12.8443 90.000 97.894 90.000 0.150 1970.951 1.92 20 1 18.7524 7.8762 13.4882 90.000 98.371 90.000 0.148 1972.453 1.92 20 1 13.6899 11.9912 12.6450 90.000 108.154 90.000 0.135 1973.296 1.92 20 2 13.9957 12.6332 11.6362 90.000 106.439 90.000 0.148 1976.127 1.92 19 1 15.0110 13.5383 11.0401 90.000 118.264 90.000 0.142 1976.975 1.92 19 1 16.2002 13.0147 9.4088 90.000 94.741 90.000 0.148 1978.568 1.93 19 3 10.6514 15.5283 12.0792 90.000 97.974 90.000 0.138 1978.946 1.93 18 1 10.8401 15.5057 11.8533 90.000 96.647 90.000 0.148 1980.338 1.93 19 3 7.5011 19.5214 13.8280 90.000 102.039 90.000 0.136 1983.697 1.93 19 2 13.8010 13.5931 11.0387 90.000 106.682 90.000 0.116 1983.828 1.93 19 1 18.6563 8.8161 13.5924 90.000 117.455 90.000 0.114 1984.542 1.93 20 1 15.4797 12.7728 11.5456 90.000 119.617 90.000 0.113 1984.752 1.93 20 6 14.0097 12.7746 11.5447 90.000 106.135 90.000 0.146 1985.207 1.93 19 2 13.4135 14.0881 10.8388 90.000 104.249 90.000 0.125 1985.418 1.93 18 1 14.1431 12.6259 11.5831 90.000 106.283 90.000 0.145 1985.725 1.93 19 3 15.0278 14.0922 10.8368 90.000 120.089 90.000 0.149 1986.495 1.93 18 1 16.7402 8.8145 13.5649 90.000 97.043 90.000 0.132 1987.848 1.94 18 1 17.1950 9.6186 13.8939 90.000 120.111 90.000 0.118 1988.504 1.94 19 2 17.3324 8.8149 13.5826 90.000 106.620 90.000 0.147 1988.555 1.94 19 1 17.9605 19.3654 5.7259 90.000 93.134 90.000 0.147 1989.292 1.94 19 2 11.3020 13.5246 13.0447 90.000 93.911 90.000 0.146 1991.271 1.94 18 1 14.3688 19.4683 7.5387 90.000 109.222 90.000 0.132 1991.656 1.94 20 1 19.5486 7.7338 13.7509 90.000 106.661 90.000 0.146 1992.769 1.94 19 1 13.4497 13.4691 11.7129 90.000 110.089 90.000 0.135 1994.608 1.94 18 2 11.4096 17.1677 10.8306 90.000 109.914 90.000 0.134 1996.407 1.94 18 1 15.5996 16.4007 8.8713 90.000 118.406 90.000 0.140 1998.147 1.95 18 1 8.8709 16.3938 13.8145 90.000 95.959 90.000 0.142 1998.710 1.95 19 1 13.7610 11.9709 12.8284 90.000 108.949 90.000 0.149 1998.757 1.95 19 1 13.1364 13.4118 11.3706 90.000 93.861 90.000 0.144 2001.796 1.95 18 1 18.1647 8.8139 12.5141 90.000 92.379 90.000 0.134 2002.895 1.95 19 1 11.4067 13.4374 13.0967 90.000 93.852 90.000 0.139 2012.258 1.96 19 1 13.0337 13.5256 11.4345 90.000 93.386 90.000 =============================================================================== CELL PROPOSALS most frequently found : =============================================================================== Rp Vol Vol/V1 Ind Nsol a b c alpha beta gamma 0.113 1984.752 1.00 20 6 14.0097 12.7746 11.5447 90.000 106.135 90.000 0.144 1896.338 0.96 19 4 12.6957 13.0144 11.6897 90.000 100.943 90.000 0.148 1978.568 1.00 19 3 10.6514 15.5283 12.0792 90.000 97.974 90.000 0.148 1980.338 1.00 19 3 7.5011 19.5214 13.8280 90.000 102.039 90.000 0.140 1776.349 0.89 19 3 18.9715 12.1526 8.1503 90.000 109.034 90.000 0.146 1373.748 0.69 18 3 13.1451 13.5223 7.8065 90.000 98.104 90.000 0.139 1820.174 0.92 19 3 13.3328 14.2739 9.6397 90.000 97.174 90.000 0.145 1985.725 1.00 19 3 15.0278 14.0922 10.8368 90.000 120.089 90.000 0.145 1966.854 0.99 19 3 18.5445 18.7534 5.8023 90.000 102.914 90.000 0.135 1994.608 1.00 18 2 11.4096 17.1677 10.8306 90.000 109.914 90.000 0.130 1861.911 0.94 19 2 10.7082 13.0141 13.7717 90.000 104.033 90.000 0.117 1649.085 0.83 20 2 12.3544 13.0968 10.7369 90.000 108.334 90.000 0.123 1896.755 0.96 19 2 10.7764 13.5244 13.1136 90.000 97.058 90.000 0.120 1801.533 0.91 19 2 7.3205 18.7533 14.1273 90.000 111.737 90.000 0.144 1933.281 0.97 18 2 13.3163 11.9845 12.3952 90.000 102.225 90.000 0.132 1854.806 0.93 18 2 19.4136 7.4756 13.9804 90.000 113.913 90.000 0.121 1668.002 0.84 20 2 15.6932 8.1908 13.6860 90.000 108.530 90.000 0.149 1928.347 0.97 18 2 13.0589 13.3625 11.8154 90.000 110.727 90.000 0.141 1907.797 0.96 19 2 19.5277 12.1127 8.7757 90.000 113.207 90.000 0.143 1646.674 0.83 19 2 19.0433 12.9687 6.6725 90.000 92.197 90.000 0.147 1989.292 1.00 19 2 11.3020 13.5246 13.0447 90.000 93.911 90.000 0.133 1805.612 0.91 19 2 18.9268 7.2275 13.3219 90.000 97.770 90.000 0.145 1387.192 0.70 19 2 13.9088 9.3792 11.3645 90.000 110.661 90.000 0.139 1409.070 0.71 18 2 14.4494 8.1786 13.0313 90.000 113.796 90.000 0.136 1505.387 0.76 18 2 14.3607 13.4092 7.9821 90.000 101.654 90.000 0.136 1775.739 0.89 19 2 19.4100 6.9195 13.4075 90.000 99.556 90.000 0.135 1973.296 0.99 20 2 13.9957 12.6332 11.6362 90.000 106.439 90.000 0.148 1669.089 0.84 18 2 10.7051 13.0147 13.5428 90.000 117.798 90.000 0.137 1907.897 0.96 19 2 7.7529 18.7533 14.0723 90.000 111.173 90.000 0.146 1985.207 1.00 19 2 13.4135 14.0881 10.8388 90.000 104.249 90.000 0.144 1626.917 0.82 19 2 13.0327 9.3765 13.3323 90.000 93.043 90.000 0.128 1759.655 0.89 20 2 14.3510 18.7540 7.1500 90.000 113.876 90.000 0.118 1513.408 0.76 20 2 12.7731 8.8162 13.5067 90.000 95.724 90.000 0.121 1945.335 0.98 19 2 13.1408 13.4355 11.0600 90.000 94.969 90.000 0.136 1983.697 1.00 19 2 13.8010 13.5931 11.0387 90.000 106.682 90.000 0.124 1962.980 0.99 19 2 12.0129 15.7814 10.8603 90.000 107.557 90.000 0.107 1506.328 0.76 18 2 15.4652 8.1872 12.2941 90.000 104.607 90.000 0.118 1988.504 1.00 19 2 17.3324 8.8149 13.5826 90.000 106.620 90.000 0.121 1866.496 0.94 20 2 18.9359 13.0431 7.6327 90.000 98.067 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 0.172 1901.523 1.00 18 1 15.3382 9.3767 13.2285 90.000 91.883 90.000 =============================================================================== THE SELECTION OF THE "BEST" CELL smallest Rp ? smallest V ? highest symmetry ? etc ? DEPENDS ON YOU, EXCLUSIVELY. =============================================================================== 13-Feb-2004 14 hour 53 min 14 Sec