Operator : A. Le Bail February 2004 Program : McMaille ICDD 46-1964 Indexing Benchmark A-2 ! Wavelength, zeropoint, Ngrid 1.5418 0.000 3 ! 2-theta Intensity 6.690 2 9.417 1 10.849 1 13.135 2 13.601 5 14.757 6 15.492 29 16.463 24 17.419 20 18.925 58 19.730 11 20.131 63 20.841 100 21.722 3 22.508 23 23.224 6 23.614 13 23.979 20 25.085 56 25.650 12 ================================================================= McMaille version 3.04 by A. Le Bail - 2002 - alb@cristal.org ================================================================= Using generic filename : a-2 16-Feb-2004 11 hour 53 min 23 Sec ICDD 46-1964 Indexing Benchmark A-2 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 = 3 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 6.690 13.2121 2.000 0.300 9.417 9.3913 1.000 0.300 10.849 8.1547 1.000 0.300 13.135 6.7402 2.000 0.300 13.601 6.5103 5.000 0.300 14.757 6.0028 6.000 0.300 15.492 5.7196 29.000 0.300 16.463 5.3844 24.000 0.300 17.419 5.0910 20.000 0.300 18.925 4.6891 58.000 0.300 19.730 4.4996 11.000 0.300 20.131 4.4108 63.000 0.300 20.841 4.2622 100.000 0.300 21.722 4.0912 3.000 0.300 22.508 3.9501 23.000 0.300 23.224 3.8299 6.000 0.300 23.614 3.7676 13.000 0.300 23.979 3.7110 20.000 0.300 25.085 3.5499 56.000 0.300 25.650 3.4729 12.000 0.300 Dmin = 3.452930 16-Feb-2004 11 hour 53 min 23 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 0.060 1987.364 1.00 17 1 14.8233 7.8641 18.2904 90.000 111.236 90.000 0.078 1925.957 0.97 19 1 16.8948 5.9974 19.0451 90.000 93.595 90.000 0.079 2010.834 1.01 17 1 8.8624 16.3785 13.9171 90.000 95.492 90.000 0.083 1995.533 1.00 18 1 11.6186 16.4206 11.1551 90.000 110.339 90.000 0.083 1028.860 0.52 17 1 7.1153 16.3790 8.8476 90.000 93.776 90.000 0.084 1969.268 0.99 18 2 18.0068 9.5613 11.4434 90.000 91.752 90.000 0.089 1445.714 0.73 18 3 17.1311 4.9633 18.0166 90.000 109.309 90.000 0.089 1597.083 0.80 18 1 18.9012 5.1490 16.6287 90.000 99.299 90.000 0.090 1927.359 0.97 19 1 16.2630 9.4197 12.6255 90.000 94.792 90.000 0.092 1750.091 0.88 17 1 11.3087 13.0647 12.2990 90.000 105.610 90.000 0.092 1767.346 0.89 18 1 13.4459 8.4876 15.5390 90.000 94.717 90.000 0.092 1911.710 0.96 18 1 19.6915 6.0168 16.6390 90.000 104.132 90.000 0.092 1988.653 1.00 17 2 17.1901 8.2237 14.9744 90.000 110.045 90.000 0.093 1771.486 0.89 17 1 15.4687 8.4811 13.5415 90.000 94.320 90.000 0.093 1787.187 0.90 17 1 13.2266 11.9945 12.1646 90.000 112.170 90.000 0.095 1952.468 0.98 18 1 17.9997 9.5777 11.3270 90.000 90.898 90.000 0.097 1790.628 0.90 18 1 17.1076 5.6134 18.7020 90.000 94.431 90.000 0.097 1986.949 1.00 18 1 17.9717 9.6548 11.4710 90.000 93.353 90.000 0.098 1878.238 0.95 18 2 12.2935 16.1402 9.5209 90.000 96.158 90.000 0.099 1810.279 0.91 18 1 17.2118 5.6221 18.7860 90.000 95.237 90.000 0.099 1819.437 0.92 19 1 9.3814 13.1473 14.7573 90.000 91.620 90.000 0.100 1483.624 0.75 20 5 8.4277 13.0078 13.9180 90.000 103.501 90.000 0.100 1947.941 0.98 17 1 19.9345 5.6164 17.6648 90.000 99.962 90.000 0.101 1483.728 0.75 20 3 14.4907 13.0080 8.4280 90.000 110.939 90.000 0.101 1833.800 0.92 17 1 11.4715 17.0486 9.4037 90.000 94.357 90.000 0.101 1582.911 0.80 18 1 16.6103 9.5925 10.2193 90.000 103.558 90.000 0.102 1809.400 0.91 19 1 14.7608 13.0710 9.3824 90.000 91.740 90.000 0.103 1545.166 0.78 17 1 19.2997 5.6089 14.3037 90.000 93.679 90.000 0.104 1813.433 0.91 17 1 19.9917 5.9418 15.4534 90.000 98.927 90.000 0.104 1628.429 0.82 19 1 13.0908 9.3785 13.2853 90.000 93.254 90.000 0.104 1497.505 0.75 19 2 11.9661 9.5168 13.3231 90.000 99.246 90.000 0.105 1954.650 0.98 18 1 19.4344 17.9524 5.6205 90.000 94.602 90.000 0.105 1892.080 0.95 17 1 9.8386 11.4265 18.7701 90.000 116.278 90.000 0.106 1412.746 0.71 17 2 19.7540 5.4046 13.8812 90.000 107.584 90.000 0.106 1997.469 1.01 17 1 13.7969 16.4007 8.8762 90.000 96.007 90.000 0.107 1939.528 0.98 17 1 8.3039 18.4421 14.5034 90.000 119.163 90.000 0.108 1412.257 0.71 18 1 7.5252 16.4384 11.4393 90.000 93.611 90.000 0.108 1941.122 0.98 18 1 12.4307 11.9812 13.3556 90.000 102.612 90.000 0.108 1813.582 0.91 18 1 16.6068 5.8512 18.9064 90.000 99.182 90.000 0.108 1710.178 0.86 17 1 9.1240 16.3936 13.2439 90.000 120.310 90.000 0.108 1859.221 0.94 18 1 12.1235 16.4930 9.6820 90.000 106.184 90.000 0.109 1773.922 0.89 18 1 11.4431 13.0440 12.4116 90.000 106.759 90.000 0.109 1979.328 1.00 18 1 13.3580 15.7996 9.4344 90.000 96.240 90.000 0.109 1684.350 0.85 18 1 7.8814 16.4151 13.7711 90.000 109.021 90.000 0.109 1474.771 0.74 18 2 18.8115 6.0247 13.5305 90.000 105.905 90.000 0.109 1393.892 0.70 18 1 16.6280 4.4939 18.9025 90.000 99.303 90.000 0.110 1940.107 0.98 17 1 12.1413 19.1725 9.5770 90.000 119.510 90.000 0.110 1944.485 0.98 18 1 19.2490 18.0755 5.7359 90.000 103.013 90.000 0.110 1968.625 0.99 17 1 10.4749 11.4357 17.6728 90.000 111.578 90.000 0.111 1880.400 0.95 17 1 15.3440 6.9459 18.1557 90.000 103.642 90.000 0.111 1507.657 0.76 18 4 15.4760 8.1902 12.2928 90.000 104.624 90.000 0.111 1966.306 0.99 17 2 12.9046 12.8585 11.9718 90.000 98.183 90.000 0.112 1904.835 0.96 17 1 14.1312 9.7480 13.8909 90.000 95.446 90.000 0.112 1679.982 0.85 17 1 17.6981 11.3026 9.2025 90.000 114.129 90.000 0.112 1698.740 0.85 17 2 6.2665 18.8484 14.9428 90.000 105.741 90.000 0.112 1402.048 0.71 18 4 18.0375 6.5487 11.9592 90.000 97.023 90.000 0.113 1991.099 1.00 19 1 13.9134 8.8217 16.7847 90.000 104.877 90.000 0.113 2039.737 1.03 17 1 18.0545 12.0754 9.3566 90.000 90.659 90.000 0.113 1514.344 0.76 17 1 16.6299 4.8824 18.8992 90.000 99.300 90.000 0.114 1917.171 0.96 17 1 11.2557 18.7560 9.6204 90.000 109.272 90.000 0.114 1952.603 0.98 17 1 12.7897 9.4506 16.8042 90.000 105.984 90.000 0.114 1952.750 0.98 17 1 18.0987 9.4504 12.7899 90.000 116.792 90.000 0.114 1943.530 0.98 18 1 11.1438 13.4947 13.3756 90.000 104.932 90.000 0.114 1828.100 0.92 19 1 14.9566 6.4871 18.8827 90.000 93.781 90.000 0.115 1990.238 1.00 18 1 13.8885 9.6257 15.7896 90.000 109.463 90.000 0.115 1702.177 0.86 19 1 9.6687 13.0080 13.5905 90.000 95.224 90.000 0.116 1919.377 0.97 17 1 16.3132 14.0680 8.3707 90.000 92.371 90.000 0.116 1824.486 0.92 18 1 19.5080 5.1824 18.0491 90.000 90.900 90.000 0.116 1975.191 0.99 17 1 15.1066 19.5585 7.1089 90.000 109.883 90.000 0.116 1702.809 0.86 17 1 6.2551 18.8846 14.5852 90.000 98.754 90.000 0.117 1446.249 0.73 17 1 17.0908 4.9640 18.0382 90.000 109.081 90.000 0.117 1965.507 0.99 17 1 11.5551 18.7405 10.2138 90.000 117.296 90.000 0.118 1447.038 0.73 17 2 17.6907 4.7086 18.9441 90.000 113.509 90.000 0.119 1405.377 0.71 18 1 7.5287 16.3489 13.2966 90.000 120.829 90.000 0.119 1977.042 0.99 18 1 17.1901 8.1636 15.3584 90.000 113.466 90.000 0.119 1405.478 0.71 18 2 7.5283 16.3508 11.4403 90.000 93.580 90.000 0.119 1423.081 0.72 19 4 13.1279 8.1920 14.3977 90.000 113.209 90.000 0.119 1703.594 0.86 19 1 13.5966 12.9700 9.7024 90.000 95.332 90.000 0.119 1492.996 0.75 17 2 14.2283 18.8377 6.0377 90.000 112.692 90.000 0.119 1577.177 0.79 17 1 15.2662 7.8070 14.0650 90.000 109.804 90.000 0.120 1773.178 0.89 17 1 11.4718 13.0277 12.3947 90.000 106.815 90.000 0.120 1844.790 0.93 18 1 11.3949 13.4033 12.3639 90.000 102.328 90.000 0.121 1990.783 1.00 17 1 11.8101 13.3528 13.5183 90.000 110.957 90.000 0.121 1797.470 0.90 18 1 19.8573 5.9629 15.3322 90.000 98.067 90.000 0.121 1874.336 0.94 18 1 18.1947 5.3791 19.1532 90.000 90.826 90.000 0.121 1850.588 0.93 17 1 12.9421 12.9090 12.1121 90.000 113.863 90.000 0.121 1489.433 0.75 17 2 19.7631 6.0200 12.9881 90.000 105.445 90.000 0.121 1965.369 0.99 17 1 18.7996 9.7447 10.8278 90.000 97.777 90.000 0.121 1504.492 0.76 17 1 17.0593 7.6709 11.5042 90.000 92.033 90.000 0.122 1718.953 0.86 17 1 16.5410 8.3135 14.1590 90.000 118.012 90.000 0.122 1410.252 0.71 18 7 13.0208 8.1853 14.4601 90.000 113.785 90.000 0.122 1981.621 1.00 17 1 18.1426 9.3698 11.7148 90.000 95.693 90.000 0.122 1357.767 0.68 18 2 18.8974 4.3780 16.6299 90.000 99.299 90.000 0.122 1995.797 1.00 17 1 13.7598 7.7331 19.5857 90.000 106.732 90.000 0.123 1792.368 0.90 18 1 7.2784 18.7550 14.3411 90.000 113.713 90.000 0.123 1984.905 1.00 18 1 18.9182 17.9988 5.8386 90.000 93.243 90.000 0.123 1410.456 0.71 18 1 13.0228 8.1858 15.0601 90.000 118.532 90.000 0.123 1631.774 0.82 19 1 13.1443 9.3783 13.2624 90.000 93.521 90.000 0.123 1884.454 0.95 17 1 13.9548 7.4560 19.7668 90.000 113.614 90.000 0.124 1638.127 0.82 17 1 8.4646 11.3035 17.3245 90.000 98.794 90.000 0.124 1948.515 0.98 18 1 16.7777 8.3222 14.9140 90.000 110.658 90.000 0.124 1849.903 0.93 17 1 13.2360 16.5124 9.5930 90.000 118.076 90.000 0.124 1883.143 0.95 17 1 13.9582 7.4529 19.0809 90.000 108.432 90.000 0.125 1741.184 0.88 18 1 18.5895 7.2343 13.0094 90.000 95.599 90.000 0.125 1384.120 0.70 17 1 9.0188 9.4963 16.5221 90.000 102.001 90.000 0.125 1944.471 0.98 19 2 18.1444 8.1819 13.4700 90.000 103.496 90.000 0.125 1988.678 1.00 17 2 16.9023 8.8915 14.9209 90.000 117.520 90.000 0.125 1997.103 1.00 17 1 12.4489 10.8145 14.8393 90.000 91.518 90.000 0.126 1998.374 1.01 18 1 15.2895 6.7776 19.7676 90.000 102.693 90.000 0.126 1925.668 0.97 19 1 18.0460 13.0001 9.3854 90.000 119.004 90.000 0.126 1904.974 0.96 17 1 19.9144 19.4523 5.4248 90.000 114.974 90.000 0.126 1957.042 0.98 18 1 14.1557 13.3905 11.8812 90.000 119.659 90.000 0.126 1901.531 0.96 17 1 14.4838 7.7007 18.2006 90.000 110.494 90.000 0.126 1686.765 0.85 18 1 17.7174 11.2787 9.1973 90.000 113.398 90.000 0.127 1956.907 0.98 18 1 11.8815 13.3887 13.2332 90.000 111.627 90.000 0.127 1906.272 0.96 19 1 19.4765 5.3821 18.1879 90.000 90.967 90.000 0.127 1864.358 0.94 18 1 15.2305 9.3773 14.4707 90.000 115.567 90.000 0.127 1682.798 0.85 19 1 13.3129 6.7852 18.7806 90.000 97.276 90.000 0.127 1947.883 0.98 17 1 12.1649 19.3886 9.4338 90.000 118.905 90.000 0.127 1905.559 0.96 19 1 19.3932 6.0451 17.1358 90.000 108.458 90.000 0.127 1929.138 0.97 18 1 17.4007 6.0412 19.3899 90.000 108.836 90.000 0.128 1946.745 0.98 17 1 18.0447 5.6154 19.2137 90.000 90.701 90.000 0.128 1468.741 0.74 17 2 13.6992 9.3724 11.9994 90.000 107.576 90.000 0.128 1403.990 0.71 17 1 13.2244 6.0593 18.0161 90.000 103.459 90.000 0.128 1945.414 0.98 20 1 15.3677 9.7118 13.1272 90.000 96.801 90.000 0.128 1702.371 0.86 17 1 18.1864 8.1645 13.2242 90.000 119.890 90.000 0.128 1469.157 0.74 18 1 18.8150 6.0217 13.4792 90.000 105.841 90.000 0.128 1809.328 0.91 17 1 16.9824 6.4833 16.4467 90.000 92.316 90.000 0.128 1954.358 0.98 18 1 18.5819 8.9937 11.7087 90.000 92.838 90.000 0.128 1580.700 0.80 17 1 14.9032 13.0587 9.4669 90.000 120.913 90.000 0.128 1904.599 0.96 17 1 5.4262 19.4431 18.2967 90.000 99.368 90.000 0.128 1950.440 0.98 18 1 18.8032 18.0657 5.7561 90.000 94.044 90.000 0.129 1341.940 0.68 17 1 18.0559 5.5016 15.4274 90.000 118.877 90.000 0.129 1856.613 0.93 18 1 13.4957 13.5680 10.8464 90.000 110.803 90.000 0.129 1939.504 0.98 17 1 12.3788 9.7683 16.1180 90.000 95.658 90.000 0.129 1953.819 0.98 18 1 8.3146 13.0243 18.1023 90.000 94.673 90.000 0.129 1514.571 0.76 17 1 9.5039 9.7546 17.7096 90.000 112.705 90.000 0.129 1811.826 0.91 19 1 18.0146 5.7003 19.2700 90.000 113.707 90.000 0.129 1369.042 0.69 17 1 18.9011 4.4136 16.6291 90.000 99.288 90.000 0.129 1912.827 0.96 17 1 13.8345 11.7352 12.1853 90.000 104.782 90.000 0.129 1998.050 1.01 17 1 9.7882 12.1807 16.8494 90.000 95.958 90.000 0.129 1848.345 0.93 18 1 12.0909 12.9394 12.8981 90.000 113.655 90.000 0.130 1893.462 0.95 17 1 14.3469 9.4651 15.0430 90.000 112.041 90.000 0.130 1419.852 0.71 18 2 11.5897 13.0730 10.1982 90.000 113.233 90.000 0.130 1943.735 0.98 17 1 10.3876 11.4371 17.7737 90.000 113.000 90.000 0.130 1899.321 0.96 17 1 13.4752 8.2384 17.1509 90.000 94.014 90.000 0.130 1954.130 0.98 18 1 19.8850 5.5364 17.7643 90.000 92.297 90.000 0.130 1856.446 0.93 18 1 10.8462 13.5680 13.9915 90.000 115.627 90.000 0.130 1382.261 0.70 17 3 19.3829 5.4894 14.3306 90.000 114.969 90.000 0.131 1858.639 0.94 17 1 12.2158 11.5912 15.0519 90.000 119.299 90.000 0.131 1800.357 0.91 17 2 15.8265 5.9987 19.4916 90.000 103.370 90.000 0.131 1354.956 0.68 19 3 19.0016 5.4067 13.3031 90.000 97.521 90.000 0.131 1292.207 0.65 17 1 13.4610 9.0141 10.9383 90.000 103.193 90.000 0.131 1960.544 0.99 18 1 7.4420 16.1495 17.3939 90.000 110.307 90.000 0.131 1534.735 0.77 18 1 19.6158 5.9128 13.2594 90.000 93.677 90.000 0.131 1837.669 0.92 19 1 19.1990 18.0763 5.4202 90.000 102.330 90.000 0.131 1946.081 0.98 17 1 15.9286 6.5775 18.6443 90.000 94.946 90.000 0.131 1907.998 0.96 18 1 14.3894 7.7777 18.8752 90.000 115.416 90.000 0.132 1470.035 0.74 18 1 19.9530 6.0183 13.4872 90.000 114.816 90.000 0.132 1466.109 0.74 19 1 16.1682 8.1546 11.1572 90.000 94.685 90.000 0.132 1888.550 0.95 17 1 16.2173 9.4472 13.0469 90.000 109.126 90.000 0.133 1934.670 0.97 19 1 9.3906 12.9677 18.0518 90.000 118.347 90.000 0.133 1409.975 0.71 17 1 18.7751 13.1300 5.7252 90.000 92.538 90.000 0.133 1772.635 0.89 18 1 17.1724 11.1982 9.2251 90.000 92.238 90.000 0.133 1995.163 1.00 18 1 18.9837 18.0687 5.8233 90.000 92.742 90.000 0.133 1861.129 0.94 18 2 14.0246 7.4220 18.8498 90.000 108.460 90.000 0.133 1986.644 1.00 18 1 16.6610 8.7538 14.8150 90.000 113.157 90.000 0.134 1730.014 0.87 18 1 11.0826 12.9807 12.7995 90.000 110.026 90.000 0.134 1409.766 0.71 17 1 5.7253 13.1298 19.3827 90.000 104.633 90.000 0.135 1816.748 0.91 17 1 13.5430 9.3575 14.4032 90.000 95.550 90.000 0.135 1884.143 0.95 17 1 16.5298 7.8744 14.4901 90.000 92.593 90.000 0.135 1490.912 0.75 17 1 17.1195 8.0835 11.9903 90.000 116.035 90.000 0.135 1490.742 0.75 17 1 16.0185 8.0837 11.9893 90.000 106.214 90.000 0.135 1975.985 0.99 18 1 10.5011 16.5161 11.5854 90.000 100.456 90.000 0.135 1951.174 0.98 17 1 16.4559 7.3235 17.8990 90.000 115.238 90.000 0.135 1976.189 0.99 19 1 13.0505 9.3736 16.1581 90.000 91.193 90.000 0.135 1281.052 0.64 17 1 12.0857 6.0408 17.6287 90.000 95.521 90.000 0.135 1178.810 0.59 18 2 18.9265 4.7246 13.3008 90.000 97.641 90.000 0.136 1700.619 0.86 17 1 11.5694 13.0761 11.7536 90.000 106.978 90.000 0.136 1777.838 0.89 18 1 13.5640 7.8428 17.1310 90.000 102.695 90.000 0.136 1681.776 0.85 19 1 8.4682 10.5883 19.5126 90.000 106.004 90.000 0.136 1997.339 1.01 19 2 18.1360 8.1616 13.5665 90.000 95.932 90.000 0.136 1994.120 1.00 19 2 9.4167 13.0664 18.0515 90.000 116.129 90.000 0.137 1397.615 0.70 18 2 9.6220 10.7526 13.5564 90.000 94.816 90.000 0.137 1658.111 0.83 17 1 17.3187 11.4290 8.8418 90.000 108.659 90.000 0.137 1341.210 0.67 17 1 14.5795 5.7130 16.1093 90.000 91.690 90.000 0.137 1962.859 0.99 19 1 18.8639 6.0057 17.4253 90.000 96.121 90.000 0.137 1866.452 0.94 18 1 19.2271 7.3367 14.9213 90.000 117.534 90.000 0.137 1414.419 0.71 17 1 13.6519 10.7468 9.6866 90.000 95.586 90.000 0.137 1904.906 0.96 18 1 10.0730 11.8049 16.0678 90.000 94.436 90.000 0.138 1370.574 0.69 17 1 8.3475 8.7533 19.0374 90.000 99.838 90.000 0.138 1927.271 0.97 18 1 19.7833 5.3072 18.3903 90.000 93.502 90.000 0.138 1461.883 0.74 18 1 19.2429 5.6210 14.4014 90.000 110.201 90.000 0.138 1702.738 0.86 19 1 13.9390 16.4468 7.8826 90.000 109.567 90.000 0.138 1461.882 0.74 18 1 19.6556 5.6207 14.4006 90.000 113.238 90.000 0.138 1852.627 0.93 17 1 14.1924 8.2856 17.1316 90.000 113.129 90.000 0.138 2002.022 1.01 19 1 14.5288 13.5334 11.3723 90.000 116.449 90.000 0.138 1885.393 0.95 17 1 5.3627 19.5910 19.4233 90.000 112.492 90.000 0.139 1973.257 0.99 18 1 13.8156 13.5058 11.0409 90.000 106.698 90.000 0.139 1229.035 0.62 17 1 14.3876 5.3744 17.0562 90.000 111.268 90.000 0.139 1961.725 0.99 18 1 10.8232 15.2749 13.3331 90.000 117.131 90.000 0.139 1398.549 0.70 18 2 17.5995 4.4181 19.5626 90.000 113.158 90.000 0.139 1491.637 0.75 17 1 14.3948 8.2126 12.8586 90.000 101.108 90.000 0.139 1451.248 0.73 17 1 17.2518 4.9597 17.9906 90.000 109.477 90.000 0.139 1828.561 0.92 18 1 14.9253 6.4873 18.9332 90.000 94.077 90.000 0.139 1938.779 0.98 17 1 16.4968 8.2184 15.7748 90.000 114.972 90.000 0.139 1738.188 0.87 17 1 19.7924 10.8825 9.2679 90.000 119.455 90.000 0.139 1966.926 0.99 17 1 19.8137 6.3630 17.9532 90.000 119.658 90.000 0.139 1668.722 0.84 18 1 13.5719 8.1882 15.2750 90.000 100.566 90.000 0.139 1464.333 0.74 18 1 12.0204 9.3788 13.1143 90.000 97.927 90.000 0.139 1371.509 0.69 17 2 19.4370 8.7535 8.3540 90.000 105.220 90.000 0.139 1522.141 0.77 17 1 18.3265 5.3694 17.2541 90.000 116.297 90.000 0.139 1445.013 0.73 18 1 13.1816 9.5572 11.5706 90.000 97.549 90.000 0.139 1544.527 0.78 17 1 12.7868 13.1189 10.1421 90.000 114.792 90.000 0.140 1536.467 0.77 18 1 19.5953 5.8578 13.4122 90.000 93.621 90.000 0.140 1964.954 0.99 19 2 13.9010 12.9992 11.1680 90.000 103.176 90.000 0.140 1767.736 0.89 17 1 19.9477 5.0909 17.6708 90.000 99.910 90.000 0.140 1595.464 0.80 18 1 16.6687 5.1578 18.8111 90.000 99.418 90.000 0.140 1589.332 0.80 17 1 15.4224 6.5176 18.0557 90.000 118.871 90.000 0.140 1652.019 0.83 18 1 15.4612 8.0910 13.3592 90.000 98.688 90.000 0.140 1958.440 0.99 17 1 12.1769 18.0771 10.1283 90.000 118.546 90.000 0.141 1812.284 0.91 19 1 14.7642 9.3684 14.4760 90.000 115.162 90.000 0.141 1778.369 0.89 18 1 9.8895 18.0424 10.4165 90.000 106.898 90.000 0.141 1486.080 0.75 18 2 18.9005 4.7918 16.6272 90.000 99.300 90.000 0.141 1959.287 0.99 18 1 7.4030 16.1978 16.3975 90.000 94.828 90.000 0.141 1612.207 0.81 18 2 14.2008 6.4747 17.9299 90.000 102.056 90.000 0.141 1883.869 0.95 17 1 10.2392 9.3766 19.6371 90.000 92.256 90.000 0.141 1879.179 0.95 20 1 15.2486 13.1625 10.6903 90.000 118.859 90.000 0.141 1471.201 0.74 18 1 8.5440 12.8263 13.8394 90.000 104.058 90.000 0.141 1910.530 0.96 17 1 17.5028 6.7028 18.7750 90.000 119.844 90.000 0.141 1442.661 0.73 17 3 17.2108 4.4804 18.7872 90.000 95.235 90.000 0.141 1825.086 0.92 18 1 11.9655 16.1559 9.8102 90.000 105.765 90.000 0.141 1303.683 0.66 17 1 17.5063 4.6891 16.1982 90.000 101.349 90.000 0.142 1806.750 0.91 17 1 18.1784 13.2315 8.2386 90.000 114.251 90.000 0.142 1803.723 0.91 18 1 14.1227 18.7563 7.3243 90.000 111.614 90.000 0.142 1296.083 0.65 17 2 8.5485 9.3784 16.2122 90.000 94.308 90.000 0.142 1306.232 0.66 17 2 13.3408 5.2764 18.6745 90.000 96.441 90.000 0.142 1465.968 0.74 18 2 13.2600 5.9586 18.9724 90.000 102.054 90.000 0.142 1833.626 0.92 18 1 10.9379 12.7867 13.4644 90.000 103.165 90.000 0.142 1931.009 0.97 17 1 14.9679 8.2317 18.1461 90.000 120.268 90.000 0.142 1878.565 0.95 20 1 10.6919 13.1553 13.7648 90.000 104.001 90.000 0.142 1880.404 0.95 17 1 19.6005 5.6005 17.1966 90.000 95.039 90.000 0.142 1771.629 0.89 18 1 11.9738 9.6968 15.3435 90.000 96.036 90.000 0.142 1433.613 0.72 17 1 17.9326 4.2621 19.5611 90.000 106.486 90.000 0.143 1471.693 0.74 18 3 14.3918 12.8301 8.5439 90.000 111.115 90.000 0.143 1794.286 0.90 17 1 17.9215 9.7044 10.3668 90.000 95.626 90.000 0.143 1356.698 0.68 17 2 17.3199 4.1763 18.8147 90.000 94.513 90.000 0.143 1850.530 0.93 17 1 8.0876 12.0720 18.9729 90.000 92.561 90.000 0.143 1774.453 0.89 18 1 16.2624 5.8802 18.7130 90.000 97.420 90.000 0.143 1803.567 0.91 18 1 13.3012 18.7536 7.3242 90.000 99.182 90.000 0.143 1862.918 0.94 19 1 15.0909 13.0131 9.4927 90.000 92.107 90.000 0.143 1540.768 0.78 17 1 18.0024 4.6152 19.3786 90.000 106.870 90.000 0.143 1400.951 0.70 17 1 11.4473 16.4114 7.4698 90.000 93.327 90.000 0.143 1355.153 0.68 19 1 18.9295 5.4306 13.3010 90.000 97.651 90.000 0.143 1453.215 0.73 17 1 18.8756 6.0211 13.1992 90.000 104.366 90.000 0.143 1903.696 0.96 17 1 14.7709 10.2552 12.5784 90.000 92.391 90.000 0.143 1954.365 0.98 18 1 16.1304 9.7511 12.4916 90.000 95.902 90.000 0.144 1605.224 0.81 17 1 13.6830 9.6785 12.7870 90.000 108.570 90.000 0.144 1803.966 0.91 18 1 5.3206 18.0751 18.8651 90.000 96.113 90.000 0.144 1360.700 0.68 18 1 19.0154 5.4076 13.3669 90.000 98.123 90.000 0.144 1123.055 0.57 18 1 13.1936 4.5380 18.9062 90.000 97.195 90.000 0.145 1442.534 0.73 17 1 18.9206 4.6993 16.2701 90.000 94.317 90.000 0.145 1884.587 0.95 18 1 5.3748 18.0522 19.4604 90.000 93.541 90.000 0.145 1919.153 0.97 18 1 16.2157 9.4215 14.2074 90.000 117.849 90.000 0.145 1412.951 0.71 18 3 13.6237 6.0536 17.6955 90.000 104.492 90.000 0.145 1508.137 0.76 18 1 10.3707 9.4966 16.4227 90.000 111.182 90.000 0.145 1218.766 0.61 17 1 5.7143 16.4483 13.8809 90.000 110.907 90.000 0.145 1931.566 0.97 18 1 19.9467 18.1630 5.7296 90.000 111.484 90.000 0.145 1618.492 0.81 17 1 17.8262 5.2688 19.0424 90.000 115.186 90.000 0.145 1696.951 0.85 18 1 12.4496 13.3573 10.8014 90.000 109.136 90.000 0.145 2013.002 1.01 17 1 17.8787 8.8550 14.4444 90.000 118.324 90.000 0.145 1831.972 0.92 18 1 13.2461 10.8163 12.7996 90.000 92.597 90.000 0.146 1412.958 0.71 18 3 19.4443 6.0532 13.6240 90.000 118.219 90.000 0.146 1696.998 0.85 18 1 10.8026 13.3581 13.5467 90.000 119.761 90.000 0.146 1964.755 0.99 18 1 18.9338 6.3729 17.7250 90.000 113.272 90.000 0.146 1290.485 0.65 17 1 18.0021 4.9659 15.2426 90.000 108.730 90.000 0.146 1974.259 0.99 17 3 9.7119 15.2662 13.3767 90.000 95.466 90.000 0.146 1898.545 0.96 19 1 13.4366 18.7564 7.7092 90.000 102.266 90.000 0.146 1466.679 0.74 18 2 19.8640 6.0310 13.4561 90.000 114.519 90.000 0.146 1482.025 0.75 18 1 19.7363 13.1297 6.0180 90.000 108.132 90.000 0.146 1897.200 0.95 17 1 18.8485 6.0331 16.7564 90.000 95.335 90.000 0.146 1992.375 1.00 18 1 5.8338 18.8206 18.2082 90.000 94.730 90.000 0.147 1496.320 0.75 17 2 8.8521 9.3782 19.4669 90.000 112.196 90.000 0.147 1756.098 0.88 17 1 18.0051 19.4287 5.0344 90.000 94.320 90.000 0.147 1490.170 0.75 18 1 12.3533 9.0339 13.3733 90.000 93.155 90.000 0.147 1495.087 0.75 17 1 18.0720 9.3784 8.8508 90.000 94.685 90.000 0.147 1500.535 0.76 18 1 17.3204 4.6195 18.8124 90.000 94.517 90.000 0.147 1930.506 0.97 18 1 17.5531 7.8516 14.9919 90.000 110.880 90.000 0.147 1964.826 0.99 18 1 18.7760 7.4221 14.7009 90.000 106.448 90.000 0.147 1934.795 0.97 18 1 5.6825 18.0740 19.2909 90.000 102.437 90.000 0.147 1836.028 0.92 19 1 11.7449 11.9374 13.1939 90.000 97.004 90.000 0.147 1959.001 0.99 18 1 19.1591 7.0997 16.3525 90.000 118.271 90.000 0.147 1388.865 0.70 17 2 18.0399 6.5511 11.8464 90.000 97.239 90.000 0.147 1971.261 0.99 18 1 19.8053 5.4969 18.1104 90.000 91.136 90.000 0.148 1408.888 0.71 17 1 13.0733 8.1445 13.2593 90.000 93.675 90.000 0.148 1530.170 0.77 17 1 18.1000 4.5073 18.7573 90.000 90.642 90.000 0.148 1478.089 0.74 17 2 18.2053 6.0435 14.0813 90.000 107.435 90.000 0.148 1437.485 0.72 17 1 19.5402 4.2769 17.9198 90.000 106.285 90.000 0.148 1334.018 0.67 17 1 18.5731 5.3581 15.1292 90.000 117.620 90.000 0.148 1711.176 0.86 17 1 11.7660 15.7023 9.5237 90.000 103.462 90.000 0.148 1967.669 0.99 17 1 13.2803 15.2549 9.7477 90.000 94.863 90.000 0.148 1444.533 0.73 17 1 17.9825 6.1190 14.6058 90.000 115.997 90.000 0.148 1903.659 0.96 18 1 18.9406 6.1715 17.7564 90.000 113.484 90.000 0.148 1290.893 0.65 18 1 15.2526 4.9643 19.5056 90.000 119.069 90.000 0.148 1472.536 0.74 17 1 15.9101 5.7921 17.1299 90.000 111.120 90.000 0.148 1827.989 0.92 17 1 14.7313 9.3784 14.3944 90.000 113.191 90.000 0.148 1722.016 0.87 17 1 12.7791 9.3907 14.4360 90.000 96.269 90.000 0.148 1485.261 0.75 17 2 18.8243 5.8257 13.5928 90.000 94.869 90.000 0.149 1405.854 0.71 17 1 19.6061 5.4193 13.8309 90.000 106.930 90.000 0.149 1965.145 0.99 18 1 5.6495 17.9569 19.7658 90.000 101.470 90.000 0.149 1739.183 0.88 17 1 18.6402 5.5832 16.9324 90.000 99.270 90.000 0.149 1411.813 0.71 17 1 9.4746 13.0757 11.4451 90.000 95.315 90.000 0.149 1941.838 0.98 19 1 15.8015 13.1188 9.3682 90.000 90.741 90.000 0.149 1889.242 0.95 17 1 7.5583 19.0533 14.2864 90.000 113.326 90.000 0.149 1732.884 0.87 17 2 14.4038 6.6663 19.2285 90.000 110.188 90.000 0.149 1944.220 0.98 18 1 17.3835 13.0586 9.7581 90.000 118.635 90.000 0.149 1936.997 0.97 17 1 19.5007 9.7984 10.1885 90.000 95.744 90.000 0.149 1305.635 0.66 17 2 17.3669 5.6812 13.6286 90.000 103.836 90.000 0.149 1769.970 0.89 17 1 15.7152 6.0053 19.1158 90.000 101.155 90.000 0.149 1305.634 0.66 17 1 13.6281 5.6812 19.3429 90.000 119.330 90.000 0.149 1406.151 0.71 19 1 19.4114 6.0366 13.6629 90.000 118.563 90.000 0.149 1894.201 0.95 17 1 17.9305 13.0667 9.3735 90.000 120.401 90.000 0.149 1708.655 0.86 17 1 13.0734 9.3769 13.9895 90.000 94.907 90.000 0.149 1511.724 0.76 17 1 19.7929 4.7373 16.3458 90.000 99.482 90.000 0.149 1816.685 0.91 18 1 18.7369 6.4948 14.9630 90.000 93.888 90.000 0.149 1968.948 0.99 17 1 19.2831 7.6171 15.3012 90.000 118.827 90.000 0.150 1918.780 0.97 17 1 16.4306 6.1459 19.0940 90.000 95.647 90.000 0.150 1129.222 0.57 19 1 18.8924 4.5192 13.3217 90.000 96.866 90.000 0.150 1942.480 0.98 19 1 19.6501 5.4942 17.9988 90.000 91.551 90.000 0.150 1599.150 0.80 17 1 10.2400 11.9890 14.2226 90.000 113.672 90.000 "Best" cell with smallest Rp : ------------------------------ PROGRAM *** CELREF *** (J.LAUGIER & A.FILHOL 10/78) OBSERVABLE NUMBER : 15 ITERATION NUMBER : 10 REFINEMENT CONSTRAINTS : NO INITIAL VALUES : ZERO LAMBDA A B C ALPHA BETA GAMMA 1. 0. 1. 1. 1. 0. 1. 0. 0.000 1.5418 14.8233 7.8641 18.2904 90.000 111.236 90.000 RECIPROCAL CELL : 0.07238 0.12716 0.05866 90.000 68.764 90.000 VOLUME (A**3) : 1987.363 NUMBER OF INDEPENDENT PARAMETERS : 5 FINAL VALUES : (STANDARD DEVIATIONS : 2nd LINE) ZERO LAMBDA A B C ALPHA BETA GAMMA 0.022 1.5418 14.8154 7.8576 18.2786 90.000 111.280 90.000 0.037 0.0000 0.0311 0.0137 0.0325 0.000 0.062 0.000 RECIPROCAL CELL : 0.07244 0.12727 0.05871 90.000 68.720 90.000 VOLUME (A**3) : 1982.781 H K L TH(OBS) TH-ZERO TH(CALC) DIFF. 1 1 1 14.757 14.779 14.817 -0.038 2 0 1 15.492 15.514 15.503 0.012 2 1 -1 16.463 16.485 16.455 0.031 2 1 -2 17.419 17.441 17.429 0.013 1 0 3 18.925 18.947 18.936 0.011 2 1 -3 19.730 19.752 19.789 -0.037 2 0 -4 20.131 20.153 20.140 0.013 0 0 4 20.841 20.863 20.861 0.002 3 0 1 21.722 21.744 21.757 -0.012 1 1 -4 22.508 22.530 22.537 -0.006 0 2 1 23.224 23.246 23.234 0.012 2 0 3 23.614 23.636 23.628 0.008 1 0 4 23.979 24.001 24.002 -0.001 3 0 2 25.085 25.107 25.114 -0.006 2 2 -1 25.650 25.672 25.672 0.001 M(20) = 13.21 F(20) = 29.95 ( 0.0101, 66) Final Rp on the .prf = 0.1928223 =============================================================================== CELL PROPOSALS sorted by increasing volume : =============================================================================== Rp Vol Vol/V1 Ind Nsol a b c alpha beta gamma 0.083 1028.860 1.00 17 1 7.1153 16.3790 8.8476 90.000 93.776 90.000 0.144 1123.055 1.09 18 1 13.1936 4.5380 18.9062 90.000 97.195 90.000 0.150 1129.222 1.10 19 1 18.8924 4.5192 13.3217 90.000 96.866 90.000 0.135 1178.810 1.15 18 2 18.9265 4.7246 13.3008 90.000 97.641 90.000 0.145 1218.766 1.18 17 1 5.7143 16.4483 13.8809 90.000 110.907 90.000 0.139 1229.035 1.19 17 1 14.3876 5.3744 17.0562 90.000 111.268 90.000 0.135 1281.052 1.25 17 1 12.0857 6.0408 17.6287 90.000 95.521 90.000 0.146 1290.485 1.25 17 1 18.0021 4.9659 15.2426 90.000 108.730 90.000 0.148 1290.893 1.25 18 1 15.2526 4.9643 19.5056 90.000 119.069 90.000 0.131 1292.207 1.26 17 1 13.4610 9.0141 10.9383 90.000 103.193 90.000 0.142 1296.083 1.26 17 2 8.5485 9.3784 16.2122 90.000 94.308 90.000 0.141 1303.683 1.27 17 1 17.5063 4.6891 16.1982 90.000 101.349 90.000 0.149 1305.634 1.27 17 1 13.6281 5.6812 19.3429 90.000 119.330 90.000 0.149 1305.635 1.27 17 2 17.3669 5.6812 13.6286 90.000 103.836 90.000 0.142 1306.232 1.27 17 2 13.3408 5.2764 18.6745 90.000 96.441 90.000 0.148 1334.018 1.30 17 1 18.5731 5.3581 15.1292 90.000 117.620 90.000 0.137 1341.210 1.30 17 1 14.5795 5.7130 16.1093 90.000 91.690 90.000 0.129 1341.940 1.30 17 1 18.0559 5.5016 15.4274 90.000 118.877 90.000 0.131 1354.956 1.32 19 3 19.0016 5.4067 13.3031 90.000 97.521 90.000 0.143 1355.153 1.32 19 1 18.9295 5.4306 13.3010 90.000 97.651 90.000 0.143 1356.698 1.32 17 2 17.3199 4.1763 18.8147 90.000 94.513 90.000 0.122 1357.767 1.32 18 2 18.8974 4.3780 16.6299 90.000 99.299 90.000 0.144 1360.700 1.32 18 1 19.0154 5.4076 13.3669 90.000 98.123 90.000 0.129 1369.042 1.33 17 1 18.9011 4.4136 16.6291 90.000 99.288 90.000 0.138 1370.574 1.33 17 1 8.3475 8.7533 19.0374 90.000 99.838 90.000 0.139 1371.509 1.33 17 2 19.4370 8.7535 8.3540 90.000 105.220 90.000 0.130 1382.261 1.34 17 3 19.3829 5.4894 14.3306 90.000 114.969 90.000 0.125 1384.120 1.35 17 1 9.0188 9.4963 16.5221 90.000 102.001 90.000 0.147 1388.865 1.35 17 2 18.0399 6.5511 11.8464 90.000 97.239 90.000 0.109 1393.892 1.35 18 1 16.6280 4.4939 18.9025 90.000 99.303 90.000 0.137 1397.615 1.36 18 2 9.6220 10.7526 13.5564 90.000 94.816 90.000 0.139 1398.549 1.36 18 2 17.5995 4.4181 19.5626 90.000 113.158 90.000 0.143 1400.951 1.36 17 1 11.4473 16.4114 7.4698 90.000 93.327 90.000 0.112 1402.048 1.36 18 4 18.0375 6.5487 11.9592 90.000 97.023 90.000 0.128 1403.990 1.36 17 1 13.2244 6.0593 18.0161 90.000 103.459 90.000 0.119 1405.377 1.37 18 1 7.5287 16.3489 13.2966 90.000 120.829 90.000 0.119 1405.478 1.37 18 2 7.5283 16.3508 11.4403 90.000 93.580 90.000 0.149 1405.854 1.37 17 1 19.6061 5.4193 13.8309 90.000 106.930 90.000 0.149 1406.151 1.37 19 1 19.4114 6.0366 13.6629 90.000 118.563 90.000 0.148 1408.888 1.37 17 1 13.0733 8.1445 13.2593 90.000 93.675 90.000 0.134 1409.766 1.37 17 1 5.7253 13.1298 19.3827 90.000 104.633 90.000 0.133 1409.975 1.37 17 1 18.7751 13.1300 5.7252 90.000 92.538 90.000 0.122 1410.252 1.37 18 7 13.0208 8.1853 14.4601 90.000 113.785 90.000 0.123 1410.456 1.37 18 1 13.0228 8.1858 15.0601 90.000 118.532 90.000 0.149 1411.813 1.37 17 1 9.4746 13.0757 11.4451 90.000 95.315 90.000 0.108 1412.257 1.37 18 1 7.5252 16.4384 11.4393 90.000 93.611 90.000 0.106 1412.746 1.37 17 2 19.7540 5.4046 13.8812 90.000 107.584 90.000 0.145 1412.951 1.37 18 3 13.6237 6.0536 17.6955 90.000 104.492 90.000 0.146 1412.958 1.37 18 3 19.4443 6.0532 13.6240 90.000 118.219 90.000 0.137 1414.419 1.37 17 1 13.6519 10.7468 9.6866 90.000 95.586 90.000 0.130 1419.852 1.38 18 2 11.5897 13.0730 10.1982 90.000 113.233 90.000 0.119 1423.081 1.38 19 4 13.1279 8.1920 14.3977 90.000 113.209 90.000 0.142 1433.613 1.39 17 1 17.9326 4.2621 19.5611 90.000 106.486 90.000 0.148 1437.485 1.40 17 1 19.5402 4.2769 17.9198 90.000 106.285 90.000 0.145 1442.534 1.40 17 1 18.9206 4.6993 16.2701 90.000 94.317 90.000 0.141 1442.661 1.40 17 3 17.2108 4.4804 18.7872 90.000 95.235 90.000 0.148 1444.533 1.40 17 1 17.9825 6.1190 14.6058 90.000 115.997 90.000 0.139 1445.013 1.40 18 1 13.1816 9.5572 11.5706 90.000 97.549 90.000 0.089 1445.714 1.41 18 3 17.1311 4.9633 18.0166 90.000 109.309 90.000 0.117 1446.249 1.41 17 1 17.0908 4.9640 18.0382 90.000 109.081 90.000 0.118 1447.038 1.41 17 2 17.6907 4.7086 18.9441 90.000 113.509 90.000 0.139 1451.248 1.41 17 1 17.2518 4.9597 17.9906 90.000 109.477 90.000 0.143 1453.215 1.41 17 1 18.8756 6.0211 13.1992 90.000 104.366 90.000 0.138 1461.882 1.42 18 1 19.6556 5.6207 14.4006 90.000 113.238 90.000 0.138 1461.883 1.42 18 1 19.2429 5.6210 14.4014 90.000 110.201 90.000 0.139 1464.333 1.42 18 1 12.0204 9.3788 13.1143 90.000 97.927 90.000 0.142 1465.968 1.42 18 2 13.2600 5.9586 18.9724 90.000 102.054 90.000 0.132 1466.109 1.42 19 1 16.1682 8.1546 11.1572 90.000 94.685 90.000 0.146 1466.679 1.43 18 2 19.8640 6.0310 13.4561 90.000 114.519 90.000 0.128 1468.741 1.43 17 2 13.6992 9.3724 11.9994 90.000 107.576 90.000 0.128 1469.157 1.43 18 1 18.8150 6.0217 13.4792 90.000 105.841 90.000 0.132 1470.035 1.43 18 1 19.9530 6.0183 13.4872 90.000 114.816 90.000 0.141 1471.201 1.43 18 1 8.5440 12.8263 13.8394 90.000 104.058 90.000 0.143 1471.693 1.43 18 3 14.3918 12.8301 8.5439 90.000 111.115 90.000 0.148 1472.536 1.43 17 1 15.9101 5.7921 17.1299 90.000 111.120 90.000 0.109 1474.771 1.43 18 2 18.8115 6.0247 13.5305 90.000 105.905 90.000 0.148 1478.089 1.44 17 2 18.2053 6.0435 14.0813 90.000 107.435 90.000 0.146 1482.025 1.44 18 1 19.7363 13.1297 6.0180 90.000 108.132 90.000 0.100 1483.624 1.44 20 5 8.4277 13.0078 13.9180 90.000 103.501 90.000 0.101 1483.728 1.44 20 3 14.4907 13.0080 8.4280 90.000 110.939 90.000 0.148 1485.261 1.44 17 2 18.8243 5.8257 13.5928 90.000 94.869 90.000 0.141 1486.080 1.44 18 2 18.9005 4.7918 16.6272 90.000 99.300 90.000 0.121 1489.433 1.45 17 2 19.7631 6.0200 12.9881 90.000 105.445 90.000 0.147 1490.170 1.45 18 1 12.3533 9.0339 13.3733 90.000 93.155 90.000 0.135 1490.742 1.45 17 1 16.0185 8.0837 11.9893 90.000 106.214 90.000 0.135 1490.912 1.45 17 1 17.1195 8.0835 11.9903 90.000 116.035 90.000 0.139 1491.637 1.45 17 1 14.3948 8.2126 12.8586 90.000 101.108 90.000 0.119 1492.996 1.45 17 2 14.2283 18.8377 6.0377 90.000 112.692 90.000 0.147 1495.087 1.45 17 1 18.0720 9.3784 8.8508 90.000 94.685 90.000 0.147 1496.320 1.45 17 2 8.8521 9.3782 19.4669 90.000 112.196 90.000 0.104 1497.505 1.46 19 2 11.9661 9.5168 13.3231 90.000 99.246 90.000 0.147 1500.535 1.46 18 1 17.3204 4.6195 18.8124 90.000 94.517 90.000 0.121 1504.492 1.46 17 1 17.0593 7.6709 11.5042 90.000 92.033 90.000 0.111 1507.657 1.47 18 4 15.4760 8.1902 12.2928 90.000 104.624 90.000 0.145 1508.137 1.47 18 1 10.3707 9.4966 16.4227 90.000 111.182 90.000 0.149 1511.724 1.47 17 1 19.7929 4.7373 16.3458 90.000 99.482 90.000 0.113 1514.344 1.47 17 1 16.6299 4.8824 18.8992 90.000 99.300 90.000 0.129 1514.571 1.47 17 1 9.5039 9.7546 17.7096 90.000 112.705 90.000 0.139 1522.141 1.48 17 1 18.3265 5.3694 17.2541 90.000 116.297 90.000 0.148 1530.170 1.49 17 1 18.1000 4.5073 18.7573 90.000 90.642 90.000 0.131 1534.735 1.49 18 1 19.6158 5.9128 13.2594 90.000 93.677 90.000 0.140 1536.467 1.49 18 1 19.5953 5.8578 13.4122 90.000 93.621 90.000 0.143 1540.768 1.50 17 1 18.0024 4.6152 19.3786 90.000 106.870 90.000 0.139 1544.527 1.50 17 1 12.7868 13.1189 10.1421 90.000 114.792 90.000 0.103 1545.166 1.50 17 1 19.2997 5.6089 14.3037 90.000 93.679 90.000 0.119 1577.177 1.53 17 1 15.2662 7.8070 14.0650 90.000 109.804 90.000 0.128 1580.700 1.54 17 1 14.9032 13.0587 9.4669 90.000 120.913 90.000 0.101 1582.911 1.54 18 1 16.6103 9.5925 10.2193 90.000 103.558 90.000 0.140 1589.332 1.54 17 1 15.4224 6.5176 18.0557 90.000 118.871 90.000 0.140 1595.464 1.55 18 1 16.6687 5.1578 18.8111 90.000 99.418 90.000 0.089 1597.083 1.55 18 1 18.9012 5.1490 16.6287 90.000 99.299 90.000 0.150 1599.150 1.55 17 1 10.2400 11.9890 14.2226 90.000 113.672 90.000 0.144 1605.224 1.56 17 1 13.6830 9.6785 12.7870 90.000 108.570 90.000 0.141 1612.207 1.57 18 2 14.2008 6.4747 17.9299 90.000 102.056 90.000 0.145 1618.492 1.57 17 1 17.8262 5.2688 19.0424 90.000 115.186 90.000 0.104 1628.429 1.58 19 1 13.0908 9.3785 13.2853 90.000 93.254 90.000 0.123 1631.774 1.59 19 1 13.1443 9.3783 13.2624 90.000 93.521 90.000 0.124 1638.127 1.59 17 1 8.4646 11.3035 17.3245 90.000 98.794 90.000 0.140 1652.019 1.61 18 1 15.4612 8.0910 13.3592 90.000 98.688 90.000 0.137 1658.111 1.61 17 1 17.3187 11.4290 8.8418 90.000 108.659 90.000 0.139 1668.722 1.62 18 1 13.5719 8.1882 15.2750 90.000 100.566 90.000 0.112 1679.982 1.63 17 1 17.6981 11.3026 9.2025 90.000 114.129 90.000 0.136 1681.776 1.63 19 1 8.4682 10.5883 19.5126 90.000 106.004 90.000 0.127 1682.798 1.64 19 1 13.3129 6.7852 18.7806 90.000 97.276 90.000 0.109 1684.350 1.64 18 1 7.8814 16.4151 13.7711 90.000 109.021 90.000 0.126 1686.765 1.64 18 1 17.7174 11.2787 9.1973 90.000 113.398 90.000 0.145 1696.951 1.65 18 1 12.4496 13.3573 10.8014 90.000 109.136 90.000 0.146 1696.998 1.65 18 1 10.8026 13.3581 13.5467 90.000 119.761 90.000 0.112 1698.740 1.65 17 2 6.2665 18.8484 14.9428 90.000 105.741 90.000 0.136 1700.619 1.65 17 1 11.5694 13.0761 11.7536 90.000 106.978 90.000 0.115 1702.177 1.65 19 1 9.6687 13.0080 13.5905 90.000 95.224 90.000 0.128 1702.371 1.65 17 1 18.1864 8.1645 13.2242 90.000 119.890 90.000 0.138 1702.738 1.65 19 1 13.9390 16.4468 7.8826 90.000 109.567 90.000 0.116 1702.809 1.66 17 1 6.2551 18.8846 14.5852 90.000 98.754 90.000 0.119 1703.594 1.66 19 1 13.5966 12.9700 9.7024 90.000 95.332 90.000 0.149 1708.655 1.66 17 1 13.0734 9.3769 13.9895 90.000 94.907 90.000 0.108 1710.178 1.66 17 1 9.1240 16.3936 13.2439 90.000 120.310 90.000 0.148 1711.176 1.66 17 1 11.7660 15.7023 9.5237 90.000 103.462 90.000 0.122 1718.953 1.67 17 1 16.5410 8.3135 14.1590 90.000 118.012 90.000 0.148 1722.016 1.67 17 1 12.7791 9.3907 14.4360 90.000 96.269 90.000 0.134 1730.014 1.68 18 1 11.0826 12.9807 12.7995 90.000 110.026 90.000 0.149 1732.884 1.68 17 2 14.4038 6.6663 19.2285 90.000 110.188 90.000 0.139 1738.188 1.69 17 1 19.7924 10.8825 9.2679 90.000 119.455 90.000 0.149 1739.183 1.69 17 1 18.6402 5.5832 16.9324 90.000 99.270 90.000 0.125 1741.184 1.69 18 1 18.5895 7.2343 13.0094 90.000 95.599 90.000 0.092 1750.091 1.70 17 1 11.3087 13.0647 12.2990 90.000 105.610 90.000 0.147 1756.098 1.71 17 1 18.0051 19.4287 5.0344 90.000 94.320 90.000 0.092 1767.346 1.72 18 1 13.4459 8.4876 15.5390 90.000 94.717 90.000 0.140 1767.736 1.72 17 1 19.9477 5.0909 17.6708 90.000 99.910 90.000 0.149 1769.970 1.72 17 1 15.7152 6.0053 19.1158 90.000 101.155 90.000 0.093 1771.486 1.72 17 1 15.4687 8.4811 13.5415 90.000 94.320 90.000 0.142 1771.629 1.72 18 1 11.9738 9.6968 15.3435 90.000 96.036 90.000 0.133 1772.635 1.72 18 1 17.1724 11.1982 9.2251 90.000 92.238 90.000 0.120 1773.178 1.72 17 1 11.4718 13.0277 12.3947 90.000 106.815 90.000 0.109 1773.922 1.72 18 1 11.4431 13.0440 12.4116 90.000 106.759 90.000 0.143 1774.453 1.72 18 1 16.2624 5.8802 18.7130 90.000 97.420 90.000 0.136 1777.838 1.73 18 1 13.5640 7.8428 17.1310 90.000 102.695 90.000 0.141 1778.369 1.73 18 1 9.8895 18.0424 10.4165 90.000 106.898 90.000 0.093 1787.187 1.74 17 1 13.2266 11.9945 12.1646 90.000 112.170 90.000 0.097 1790.628 1.74 18 1 17.1076 5.6134 18.7020 90.000 94.431 90.000 0.123 1792.368 1.74 18 1 7.2784 18.7550 14.3411 90.000 113.713 90.000 0.143 1794.286 1.74 17 1 17.9215 9.7044 10.3668 90.000 95.626 90.000 0.121 1797.470 1.75 18 1 19.8573 5.9629 15.3322 90.000 98.067 90.000 0.131 1800.357 1.75 17 2 15.8265 5.9987 19.4916 90.000 103.370 90.000 0.143 1803.567 1.75 18 1 13.3012 18.7536 7.3242 90.000 99.182 90.000 0.142 1803.723 1.75 18 1 14.1227 18.7563 7.3243 90.000 111.614 90.000 0.144 1803.966 1.75 18 1 5.3206 18.0751 18.8651 90.000 96.113 90.000 0.142 1806.750 1.76 17 1 18.1784 13.2315 8.2386 90.000 114.251 90.000 0.128 1809.328 1.76 17 1 16.9824 6.4833 16.4467 90.000 92.316 90.000 0.102 1809.400 1.76 19 1 14.7608 13.0710 9.3824 90.000 91.740 90.000 0.099 1810.279 1.76 18 1 17.2118 5.6221 18.7860 90.000 95.237 90.000 0.129 1811.826 1.76 19 1 18.0146 5.7003 19.2700 90.000 113.707 90.000 0.141 1812.284 1.76 19 1 14.7642 9.3684 14.4760 90.000 115.162 90.000 0.104 1813.433 1.76 17 1 19.9917 5.9418 15.4534 90.000 98.927 90.000 0.108 1813.582 1.76 18 1 16.6068 5.8512 18.9064 90.000 99.182 90.000 0.149 1816.685 1.77 18 1 18.7369 6.4948 14.9630 90.000 93.888 90.000 0.135 1816.748 1.77 17 1 13.5430 9.3575 14.4032 90.000 95.550 90.000 0.099 1819.437 1.77 19 1 9.3814 13.1473 14.7573 90.000 91.620 90.000 0.116 1824.486 1.77 18 1 19.5080 5.1824 18.0491 90.000 90.900 90.000 0.141 1825.086 1.77 18 1 11.9655 16.1559 9.8102 90.000 105.765 90.000 0.148 1827.989 1.78 17 1 14.7313 9.3784 14.3944 90.000 113.191 90.000 0.114 1828.100 1.78 19 1 14.9566 6.4871 18.8827 90.000 93.781 90.000 0.139 1828.561 1.78 18 1 14.9253 6.4873 18.9332 90.000 94.077 90.000 0.145 1831.972 1.78 18 1 13.2461 10.8163 12.7996 90.000 92.597 90.000 0.142 1833.626 1.78 18 1 10.9379 12.7867 13.4644 90.000 103.165 90.000 0.101 1833.800 1.78 17 1 11.4715 17.0486 9.4037 90.000 94.357 90.000 0.147 1836.028 1.78 19 1 11.7449 11.9374 13.1939 90.000 97.004 90.000 0.131 1837.669 1.79 19 1 19.1990 18.0763 5.4202 90.000 102.330 90.000 0.120 1844.790 1.79 18 1 11.3949 13.4033 12.3639 90.000 102.328 90.000 0.129 1848.345 1.80 18 1 12.0909 12.9394 12.8981 90.000 113.655 90.000 0.124 1849.903 1.80 17 1 13.2360 16.5124 9.5930 90.000 118.076 90.000 0.143 1850.530 1.80 17 1 8.0876 12.0720 18.9729 90.000 92.561 90.000 0.121 1850.588 1.80 17 1 12.9421 12.9090 12.1121 90.000 113.863 90.000 0.138 1852.627 1.80 17 1 14.1924 8.2856 17.1316 90.000 113.129 90.000 0.130 1856.446 1.80 18 1 10.8462 13.5680 13.9915 90.000 115.627 90.000 0.129 1856.613 1.80 18 1 13.4957 13.5680 10.8464 90.000 110.803 90.000 0.131 1858.639 1.81 17 1 12.2158 11.5912 15.0519 90.000 119.299 90.000 0.108 1859.221 1.81 18 1 12.1235 16.4930 9.6820 90.000 106.184 90.000 0.133 1861.129 1.81 18 2 14.0246 7.4220 18.8498 90.000 108.460 90.000 0.143 1862.918 1.81 19 1 15.0909 13.0131 9.4927 90.000 92.107 90.000 0.127 1864.358 1.81 18 1 15.2305 9.3773 14.4707 90.000 115.567 90.000 0.137 1866.452 1.81 18 1 19.2271 7.3367 14.9213 90.000 117.534 90.000 0.121 1874.336 1.82 18 1 18.1947 5.3791 19.1532 90.000 90.826 90.000 0.098 1878.238 1.83 18 2 12.2935 16.1402 9.5209 90.000 96.158 90.000 0.142 1878.565 1.83 20 1 10.6919 13.1553 13.7648 90.000 104.001 90.000 0.141 1879.179 1.83 20 1 15.2486 13.1625 10.6903 90.000 118.859 90.000 0.111 1880.400 1.83 17 1 15.3440 6.9459 18.1557 90.000 103.642 90.000 0.142 1880.404 1.83 17 1 19.6005 5.6005 17.1966 90.000 95.039 90.000 0.124 1883.143 1.83 17 1 13.9582 7.4529 19.0809 90.000 108.432 90.000 0.141 1883.869 1.83 17 1 10.2392 9.3766 19.6371 90.000 92.256 90.000 0.135 1884.143 1.83 17 1 16.5298 7.8744 14.4901 90.000 92.593 90.000 0.123 1884.454 1.83 17 1 13.9548 7.4560 19.7668 90.000 113.614 90.000 0.145 1884.587 1.83 18 1 5.3748 18.0522 19.4604 90.000 93.541 90.000 0.138 1885.393 1.83 17 1 5.3627 19.5910 19.4233 90.000 112.492 90.000 0.132 1888.550 1.84 17 1 16.2173 9.4472 13.0469 90.000 109.126 90.000 0.149 1889.242 1.84 17 1 7.5583 19.0533 14.2864 90.000 113.326 90.000 0.105 1892.080 1.84 17 1 9.8386 11.4265 18.7701 90.000 116.278 90.000 0.130 1893.462 1.84 17 1 14.3469 9.4651 15.0430 90.000 112.041 90.000 0.149 1894.201 1.84 17 1 17.9305 13.0667 9.3735 90.000 120.401 90.000 0.146 1897.200 1.84 17 1 18.8485 6.0331 16.7564 90.000 95.335 90.000 0.146 1898.545 1.85 19 1 13.4366 18.7564 7.7092 90.000 102.266 90.000 0.130 1899.321 1.85 17 1 13.4752 8.2384 17.1509 90.000 94.014 90.000 0.126 1901.531 1.85 17 1 14.4838 7.7007 18.2006 90.000 110.494 90.000 0.148 1903.659 1.85 18 1 18.9406 6.1715 17.7564 90.000 113.484 90.000 0.143 1903.696 1.85 17 1 14.7709 10.2552 12.5784 90.000 92.391 90.000 0.128 1904.599 1.85 17 1 5.4262 19.4431 18.2967 90.000 99.368 90.000 0.112 1904.835 1.85 17 1 14.1312 9.7480 13.8909 90.000 95.446 90.000 0.137 1904.906 1.85 18 1 10.0730 11.8049 16.0678 90.000 94.436 90.000 0.126 1904.974 1.85 17 1 19.9144 19.4523 5.4248 90.000 114.974 90.000 0.127 1905.559 1.85 19 1 19.3932 6.0451 17.1358 90.000 108.458 90.000 0.127 1906.272 1.85 19 1 19.4765 5.3821 18.1879 90.000 90.967 90.000 0.131 1907.998 1.85 18 1 14.3894 7.7777 18.8752 90.000 115.416 90.000 0.141 1910.530 1.86 17 1 17.5028 6.7028 18.7750 90.000 119.844 90.000 0.092 1911.710 1.86 18 1 19.6915 6.0168 16.6390 90.000 104.132 90.000 0.129 1912.827 1.86 17 1 13.8345 11.7352 12.1853 90.000 104.782 90.000 0.114 1917.171 1.86 17 1 11.2557 18.7560 9.6204 90.000 109.272 90.000 0.150 1918.780 1.86 17 1 16.4306 6.1459 19.0940 90.000 95.647 90.000 0.145 1919.153 1.87 18 1 16.2157 9.4215 14.2074 90.000 117.849 90.000 0.116 1919.377 1.87 17 1 16.3132 14.0680 8.3707 90.000 92.371 90.000 0.126 1925.668 1.87 19 1 18.0460 13.0001 9.3854 90.000 119.004 90.000 0.078 1925.957 1.87 19 1 16.8948 5.9974 19.0451 90.000 93.595 90.000 0.138 1927.271 1.87 18 1 19.7833 5.3072 18.3903 90.000 93.502 90.000 0.090 1927.359 1.87 19 1 16.2630 9.4197 12.6255 90.000 94.792 90.000 0.127 1929.138 1.88 18 1 17.4007 6.0412 19.3899 90.000 108.836 90.000 0.147 1930.506 1.88 18 1 17.5531 7.8516 14.9919 90.000 110.880 90.000 0.142 1931.009 1.88 17 1 14.9679 8.2317 18.1461 90.000 120.268 90.000 0.145 1931.566 1.88 18 1 19.9467 18.1630 5.7296 90.000 111.484 90.000 0.133 1934.670 1.88 19 1 9.3906 12.9677 18.0518 90.000 118.347 90.000 0.147 1934.795 1.88 18 1 5.6825 18.0740 19.2909 90.000 102.437 90.000 0.149 1936.997 1.88 17 1 19.5007 9.7984 10.1885 90.000 95.744 90.000 0.139 1938.779 1.88 17 1 16.4968 8.2184 15.7748 90.000 114.972 90.000 0.129 1939.504 1.89 17 1 12.3788 9.7683 16.1180 90.000 95.658 90.000 0.107 1939.528 1.89 17 1 8.3039 18.4421 14.5034 90.000 119.163 90.000 0.110 1940.107 1.89 17 1 12.1413 19.1725 9.5770 90.000 119.510 90.000 0.108 1941.122 1.89 18 1 12.4307 11.9812 13.3556 90.000 102.612 90.000 0.149 1941.838 1.89 19 1 15.8015 13.1188 9.3682 90.000 90.741 90.000 0.150 1942.480 1.89 19 1 19.6501 5.4942 17.9988 90.000 91.551 90.000 0.114 1943.530 1.89 18 1 11.1438 13.4947 13.3756 90.000 104.932 90.000 0.130 1943.735 1.89 17 1 10.3876 11.4371 17.7737 90.000 113.000 90.000 0.149 1944.220 1.89 18 1 17.3835 13.0586 9.7581 90.000 118.635 90.000 0.125 1944.471 1.89 19 2 18.1444 8.1819 13.4700 90.000 103.496 90.000 0.110 1944.485 1.89 18 1 19.2490 18.0755 5.7359 90.000 103.013 90.000 0.128 1945.414 1.89 20 1 15.3677 9.7118 13.1272 90.000 96.801 90.000 0.131 1946.081 1.89 17 1 15.9286 6.5775 18.6443 90.000 94.946 90.000 0.128 1946.745 1.89 17 1 18.0447 5.6154 19.2137 90.000 90.701 90.000 0.127 1947.883 1.89 17 1 12.1649 19.3886 9.4338 90.000 118.905 90.000 0.100 1947.941 1.89 17 1 19.9345 5.6164 17.6648 90.000 99.962 90.000 0.124 1948.515 1.89 18 1 16.7777 8.3222 14.9140 90.000 110.658 90.000 0.128 1950.440 1.90 18 1 18.8032 18.0657 5.7561 90.000 94.044 90.000 0.135 1951.174 1.90 17 1 16.4559 7.3235 17.8990 90.000 115.238 90.000 0.095 1952.468 1.90 18 1 17.9997 9.5777 11.3270 90.000 90.898 90.000 0.114 1952.603 1.90 17 1 12.7897 9.4506 16.8042 90.000 105.984 90.000 0.114 1952.750 1.90 17 1 18.0987 9.4504 12.7899 90.000 116.792 90.000 0.129 1953.819 1.90 18 1 8.3146 13.0243 18.1023 90.000 94.673 90.000 0.130 1954.130 1.90 18 1 19.8850 5.5364 17.7643 90.000 92.297 90.000 0.128 1954.358 1.90 18 1 18.5819 8.9937 11.7087 90.000 92.838 90.000 0.143 1954.365 1.90 18 1 16.1304 9.7511 12.4916 90.000 95.902 90.000 0.105 1954.650 1.90 18 1 19.4344 17.9524 5.6205 90.000 94.602 90.000 0.127 1956.907 1.90 18 1 11.8815 13.3887 13.2332 90.000 111.627 90.000 0.126 1957.042 1.90 18 1 14.1557 13.3905 11.8812 90.000 119.659 90.000 0.140 1958.440 1.90 17 1 12.1769 18.0771 10.1283 90.000 118.546 90.000 0.147 1959.001 1.90 18 1 19.1591 7.0997 16.3525 90.000 118.271 90.000 0.141 1959.287 1.90 18 1 7.4030 16.1978 16.3975 90.000 94.828 90.000 0.131 1960.544 1.91 18 1 7.4420 16.1495 17.3939 90.000 110.307 90.000 0.139 1961.725 1.91 18 1 10.8232 15.2749 13.3331 90.000 117.131 90.000 0.137 1962.859 1.91 19 1 18.8639 6.0057 17.4253 90.000 96.121 90.000 0.146 1964.755 1.91 18 1 18.9338 6.3729 17.7250 90.000 113.272 90.000 0.147 1964.826 1.91 18 1 18.7760 7.4221 14.7009 90.000 106.448 90.000 0.140 1964.954 1.91 19 2 13.9010 12.9992 11.1680 90.000 103.176 90.000 0.149 1965.145 1.91 18 1 5.6495 17.9569 19.7658 90.000 101.470 90.000 0.121 1965.369 1.91 17 1 18.7996 9.7447 10.8278 90.000 97.777 90.000 0.117 1965.507 1.91 17 1 11.5551 18.7405 10.2138 90.000 117.296 90.000 0.111 1966.306 1.91 17 2 12.9046 12.8585 11.9718 90.000 98.183 90.000 0.139 1966.926 1.91 17 1 19.8137 6.3630 17.9532 90.000 119.658 90.000 0.148 1967.669 1.91 17 1 13.2803 15.2549 9.7477 90.000 94.863 90.000 0.110 1968.625 1.91 17 1 10.4749 11.4357 17.6728 90.000 111.578 90.000 0.149 1968.948 1.91 17 1 19.2831 7.6171 15.3012 90.000 118.827 90.000 0.084 1969.268 1.91 18 2 18.0068 9.5613 11.4434 90.000 91.752 90.000 0.147 1971.261 1.92 18 1 19.8053 5.4969 18.1104 90.000 91.136 90.000 0.139 1973.257 1.92 18 1 13.8156 13.5058 11.0409 90.000 106.698 90.000 0.146 1974.259 1.92 17 3 9.7119 15.2662 13.3767 90.000 95.466 90.000 0.116 1975.191 1.92 17 1 15.1066 19.5585 7.1089 90.000 109.883 90.000 0.135 1975.985 1.92 18 1 10.5011 16.5161 11.5854 90.000 100.456 90.000 0.135 1976.189 1.92 19 1 13.0505 9.3736 16.1581 90.000 91.193 90.000 0.119 1977.042 1.92 18 1 17.1901 8.1636 15.3584 90.000 113.466 90.000 0.109 1979.328 1.92 18 1 13.3580 15.7996 9.4344 90.000 96.240 90.000 0.122 1981.621 1.93 17 1 18.1426 9.3698 11.7148 90.000 95.693 90.000 0.123 1984.905 1.93 18 1 18.9182 17.9988 5.8386 90.000 93.243 90.000 0.133 1986.644 1.93 18 1 16.6610 8.7538 14.8150 90.000 113.157 90.000 0.097 1986.949 1.93 18 1 17.9717 9.6548 11.4710 90.000 93.353 90.000 0.060 1987.364 1.93 17 1 14.8233 7.8641 18.2904 90.000 111.236 90.000 0.092 1988.653 1.93 17 2 17.1901 8.2237 14.9744 90.000 110.045 90.000 0.125 1988.678 1.93 17 2 16.9023 8.8915 14.9209 90.000 117.520 90.000 0.115 1990.238 1.93 18 1 13.8885 9.6257 15.7896 90.000 109.463 90.000 0.121 1990.783 1.93 17 1 11.8101 13.3528 13.5183 90.000 110.957 90.000 0.113 1991.099 1.94 19 1 13.9134 8.8217 16.7847 90.000 104.877 90.000 0.146 1992.375 1.94 18 1 5.8338 18.8206 18.2082 90.000 94.730 90.000 0.136 1994.120 1.94 19 2 9.4167 13.0664 18.0515 90.000 116.129 90.000 0.133 1995.163 1.94 18 1 18.9837 18.0687 5.8233 90.000 92.742 90.000 0.083 1995.533 1.94 18 1 11.6186 16.4206 11.1551 90.000 110.339 90.000 0.122 1995.797 1.94 17 1 13.7598 7.7331 19.5857 90.000 106.732 90.000 0.125 1997.103 1.94 17 1 12.4489 10.8145 14.8393 90.000 91.518 90.000 0.136 1997.339 1.94 19 2 18.1360 8.1616 13.5665 90.000 95.932 90.000 0.106 1997.469 1.94 17 1 13.7969 16.4007 8.8762 90.000 96.007 90.000 0.129 1998.050 1.94 17 1 9.7882 12.1807 16.8494 90.000 95.958 90.000 0.126 1998.374 1.94 18 1 15.2895 6.7776 19.7676 90.000 102.693 90.000 0.138 2002.022 1.95 19 1 14.5288 13.5334 11.3723 90.000 116.449 90.000 0.079 2010.834 1.95 17 1 8.8624 16.3785 13.9171 90.000 95.492 90.000 0.145 2013.002 1.96 17 1 17.8787 8.8550 14.4444 90.000 118.324 90.000 0.113 2039.737 1.98 17 1 18.0545 12.0754 9.3566 90.000 90.659 90.000 "Best" cell with smallest volume : --------------------------------- 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 7.1153 16.3790 8.8476 90.000 93.776 90.000 RECIPROCAL CELL : 0.14085 0.06105 0.11327 90.000 86.224 90.000 VOLUME (A**3) : 1028.860 NUMBER OF INDEPENDENT PARAMETERS : 5 FINAL VALUES : (STANDARD DEVIATIONS : 2nd LINE) ZERO LAMBDA A B C ALPHA BETA GAMMA -0.043 1.5418 7.1337 16.3915 8.8570 90.000 93.769 90.000 0.040 0.0000 0.0155 0.0308 0.0192 0.000 0.086 0.000 RECIPROCAL CELL : 0.14048 0.06101 0.11315 90.000 86.231 90.000 VOLUME (A**3) : 1033.425 H K L TH(OBS) TH-ZERO TH(CALC) DIFF. 1 1 0 13.623 13.580 13.561 0.019 0 2 1 14.779 14.736 14.741 -0.004 1 0 -1 15.514 15.471 15.462 0.010 1 2 0 16.485 16.442 16.494 -0.052 1 1 1 17.441 17.398 17.366 0.033 1 2 -1 18.947 18.904 18.895 0.010 1 2 1 19.752 19.709 19.755 -0.046 0 0 2 20.153 20.110 20.094 0.017 0 1 2 20.863 20.820 20.819 0.001 0 4 0 21.744 21.701 21.686 0.015 1 3 -1 22.530 22.487 22.483 0.005 1 3 1 23.246 23.203 23.216 -0.012 1 1 -2 23.636 23.593 23.621 -0.027 0 4 1 24.001 23.958 23.935 0.023 1 4 0 25.107 25.064 25.074 -0.009 2 1 0 25.672 25.629 25.611 0.018 M(20) = 17.94 F(20) = 42.97 ( 0.0150, 31) =============================================================================== CELL PROPOSALS most frequently found : =============================================================================== Rp Vol Vol/V1 Ind Nsol a b c alpha beta gamma 0.122 1410.252 1.00 18 7 13.0208 8.1853 14.4601 90.000 113.785 90.000 0.100 1483.624 1.05 20 5 8.4277 13.0078 13.9180 90.000 103.501 90.000 0.112 1402.048 0.99 18 4 18.0375 6.5487 11.9592 90.000 97.023 90.000 0.111 1507.657 1.07 18 4 15.4760 8.1902 12.2928 90.000 104.624 90.000 0.119 1423.081 1.01 19 4 13.1279 8.1920 14.3977 90.000 113.209 90.000 0.146 1974.259 1.40 17 3 9.7119 15.2662 13.3767 90.000 95.466 90.000 0.141 1442.661 1.02 17 3 17.2108 4.4804 18.7872 90.000 95.235 90.000 0.089 1445.714 1.03 18 3 17.1311 4.9633 18.0166 90.000 109.309 90.000 0.143 1471.693 1.04 18 3 14.3918 12.8301 8.5439 90.000 111.115 90.000 0.131 1354.956 0.96 19 3 19.0016 5.4067 13.3031 90.000 97.521 90.000 0.145 1412.951 1.00 18 3 13.6237 6.0536 17.6955 90.000 104.492 90.000 0.146 1412.958 1.00 18 3 19.4443 6.0532 13.6240 90.000 118.219 90.000 0.130 1382.261 0.98 17 3 19.3829 5.4894 14.3306 90.000 114.969 90.000 0.101 1483.728 1.05 20 3 14.4907 13.0080 8.4280 90.000 110.939 90.000 0.131 1800.357 1.28 17 2 15.8265 5.9987 19.4916 90.000 103.370 90.000 0.119 1492.996 1.06 17 2 14.2283 18.8377 6.0377 90.000 112.692 90.000 0.137 1397.615 0.99 18 2 9.6220 10.7526 13.5564 90.000 94.816 90.000 0.142 1306.232 0.93 17 2 13.3408 5.2764 18.6745 90.000 96.441 90.000 0.142 1465.968 1.04 18 2 13.2600 5.9586 18.9724 90.000 102.054 90.000 0.148 1485.261 1.05 17 2 18.8243 5.8257 13.5928 90.000 94.869 90.000 0.147 1496.320 1.06 17 2 8.8521 9.3782 19.4669 90.000 112.196 90.000 0.111 1966.306 1.39 17 2 12.9046 12.8585 11.9718 90.000 98.183 90.000 0.122 1357.767 0.96 18 2 18.8974 4.3780 16.6299 90.000 99.299 90.000 0.143 1356.698 0.96 17 2 17.3199 4.1763 18.8147 90.000 94.513 90.000 0.119 1405.478 1.00 18 2 7.5283 16.3508 11.4403 90.000 93.580 90.000 0.148 1478.089 1.05 17 2 18.2053 6.0435 14.0813 90.000 107.435 90.000 0.139 1398.549 0.99 18 2 17.5995 4.4181 19.5626 90.000 113.158 90.000 0.106 1412.746 1.00 17 2 19.7540 5.4046 13.8812 90.000 107.584 90.000 0.118 1447.038 1.03 17 2 17.6907 4.7086 18.9441 90.000 113.509 90.000 0.109 1474.771 1.05 18 2 18.8115 6.0247 13.5305 90.000 105.905 90.000 0.141 1612.207 1.14 18 2 14.2008 6.4747 17.9299 90.000 102.056 90.000 0.135 1178.810 0.84 18 2 18.9265 4.7246 13.3008 90.000 97.641 90.000 0.139 1371.509 0.97 17 2 19.4370 8.7535 8.3540 90.000 105.220 90.000 0.128 1468.741 1.04 17 2 13.6992 9.3724 11.9994 90.000 107.576 90.000 0.092 1988.653 1.41 17 2 17.1901 8.2237 14.9744 90.000 110.045 90.000 0.142 1296.083 0.92 17 2 8.5485 9.3784 16.2122 90.000 94.308 90.000 0.125 1988.678 1.41 17 2 16.9023 8.8915 14.9209 90.000 117.520 90.000 0.125 1944.471 1.38 19 2 18.1444 8.1819 13.4700 90.000 103.496 90.000 0.136 1997.339 1.42 19 2 18.1360 8.1616 13.5665 90.000 95.932 90.000 0.149 1305.635 0.93 17 2 17.3669 5.6812 13.6286 90.000 103.836 90.000 0.147 1388.865 0.98 17 2 18.0399 6.5511 11.8464 90.000 97.239 90.000 0.112 1698.740 1.20 17 2 6.2665 18.8484 14.9428 90.000 105.741 90.000 0.141 1486.080 1.05 18 2 18.9005 4.7918 16.6272 90.000 99.300 90.000 0.136 1994.120 1.41 19 2 9.4167 13.0664 18.0515 90.000 116.129 90.000 0.104 1497.505 1.06 19 2 11.9661 9.5168 13.3231 90.000 99.246 90.000 0.121 1489.433 1.06 17 2 19.7631 6.0200 12.9881 90.000 105.445 90.000 0.146 1466.679 1.04 18 2 19.8640 6.0310 13.4561 90.000 114.519 90.000 0.130 1419.852 1.01 18 2 11.5897 13.0730 10.1982 90.000 113.233 90.000 0.098 1878.238 1.33 18 2 12.2935 16.1402 9.5209 90.000 96.158 90.000 0.133 1861.129 1.32 18 2 14.0246 7.4220 18.8498 90.000 108.460 90.000 0.140 1964.954 1.39 19 2 13.9010 12.9992 11.1680 90.000 103.176 90.000 0.084 1969.268 1.40 18 2 18.0068 9.5613 11.4434 90.000 91.752 90.000 0.149 1732.884 1.23 17 2 14.4038 6.6663 19.2285 90.000 110.188 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 0.202 1819.437 1.00 17 1 9.3814 13.1473 14.7573 90.000 91.620 90.000 =============================================================================== THE SELECTION OF THE "BEST" CELL smallest Rp ? smallest V ? highest symmetry ? etc ? DEPENDS ON YOU, EXCLUSIVELY. =============================================================================== 16-Feb-2004 13 hour 29 min 6 Sec