Zeropoint estimated : -0.01 (using CELREF/ERACEL) McMaille black-box mode data uses 20 lines max : 48-2476 ! Wavelength, zeropoint, NGRID 1.540598 -0.010 3 ! d(A) Intensity 14.5557 53 10.5890 32 9.0676 1 8.1514 11 7.2859 11 6.3494 13 5.7157 32 5.2968 100 5.1666 23 4.8571 23 4.6167 9 4.5322 3 4.2395 16 4.0745 9 3.8002 6 3.6411 1 3.5397 10 3.3357 8 3.1372 7 3.0457 2 Results : b axis quite uncertain.... several possibilities would need to test by whole profile fitting. The cell can be either monoclinic or triclinic... ================================================================= McMaille version 3.04 by A. Le Bail - 2002 - alb@cristal.org ================================================================= Using generic filename : 48-2476 23-Oct-2003 10 hour 4 min 30 Sec 48-2476 Wavelength : 1.54060 Zeropoint : -0.0100 =============================================================================== -- 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 6.057 14.5797 53.000 0.300 8.333 10.6017 32.000 0.300 9.736 9.0769 1.000 0.300 10.835 8.1589 11.000 0.300 12.128 7.2919 11.000 0.300 13.926 6.3539 13.000 0.300 15.481 5.7194 32.000 0.300 16.714 5.2999 100.000 0.300 17.139 5.1696 23.000 0.300 18.240 4.8597 23.000 0.300 19.200 4.6191 9.000 0.300 19.561 4.5345 3.000 0.300 20.927 4.2415 16.000 0.300 21.785 4.0763 9.000 0.300 23.380 3.8018 6.000 0.300 24.417 3.6426 1.000 0.300 25.128 3.5411 10.000 0.300 26.693 3.3369 8.000 0.300 28.417 3.1383 7.000 0.300 29.290 3.0467 2.000 0.300 Dmin = 3.026717 23-Oct-2003 10 hour 4 min 30 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 0.021 1999.771 1.00 20 3 17.1524 6.4278 19.0805 90.000 108.083 90.000 0.021 1297.277 0.65 20 1 17.1522 4.1708 19.0750 90.000 108.070 90.000 0.022 1999.802 1.00 20 4 14.6766 12.8547 10.6664 90.000 96.406 90.000 0.022 1167.888 0.58 20 3 14.6724 7.5093 10.6664 90.000 96.401 90.000 0.022 1452.131 0.73 20 2 19.0821 4.6683 17.1472 90.000 108.073 90.000 0.022 1480.040 0.74 20 6 19.0771 4.7584 17.1500 90.000 108.070 90.000 0.022 1196.736 0.60 20 2 17.1523 3.8471 19.0778 90.000 108.076 90.000 0.022 1212.099 0.61 20 1 17.1511 3.8964 19.0795 90.000 108.078 90.000 0.022 1192.530 0.60 20 1 19.0794 3.8333 17.1525 90.000 108.082 90.000 0.023 583.871 0.29 20 3 14.6707 3.7546 10.6663 90.000 96.396 90.000 0.023 1167.905 0.58 20 2 17.1467 3.7547 19.0818 90.000 108.071 90.000 0.024 1403.454 0.70 20 3 10.6668 9.0230 14.6738 90.000 96.421 90.000 0.025 1445.321 0.72 20 4 19.0810 4.6455 17.1528 90.000 108.085 90.000 0.025 1622.268 0.81 20 1 14.6752 10.4287 10.6664 90.000 96.399 90.000 0.026 1760.951 0.88 20 3 17.1490 5.6618 19.0773 90.000 108.068 90.000 0.026 1260.211 0.63 20 4 14.6749 8.1016 10.6664 90.000 96.403 90.000 0.026 1327.271 0.66 20 1 17.1512 4.2669 19.0777 90.000 108.075 90.000 0.026 1480.394 0.74 20 3 14.6733 9.5182 10.6662 90.000 96.399 90.000 0.027 663.753 0.33 20 6 14.6754 4.2669 10.6665 90.000 96.411 90.000 0.027 1328.625 0.66 20 1 14.6760 8.5407 10.6664 90.000 96.399 90.000 0.027 1526.381 0.76 20 1 10.6664 9.8146 14.6717 90.000 96.391 90.000 0.028 1990.208 1.00 20 2 19.0799 6.3970 17.1533 90.000 108.084 90.000 0.028 1358.800 0.68 20 2 19.0802 4.3685 17.1479 90.000 108.072 90.000 0.029 639.218 0.32 20 1 14.6729 4.1099 10.6666 90.000 96.406 90.000 0.029 1501.467 0.75 20 1 17.1507 4.8271 19.0773 90.000 108.073 90.000 0.029 1512.185 0.76 20 3 19.0836 4.8598 17.1533 90.000 108.092 90.000 0.029 1434.479 0.72 20 2 14.6715 9.2240 10.6666 90.000 96.412 90.000 0.030 1287.778 0.64 20 2 10.6664 8.2795 14.6737 90.000 96.404 90.000 0.030 1440.621 0.72 20 2 10.6663 9.2633 14.6718 90.000 96.398 90.000 0.030 1056.543 0.53 20 2 10.6668 6.7935 14.6720 90.000 96.423 90.000 0.030 1385.902 0.69 20 2 14.6715 8.9114 10.6664 90.000 96.394 90.000 0.030 1397.663 0.70 20 2 14.6778 8.9834 10.6666 90.000 96.409 90.000 0.030 1101.653 0.55 20 2 17.1519 3.5412 19.0800 90.000 108.079 90.000 0.030 1586.245 0.79 20 2 10.6664 10.2000 14.6712 90.000 96.400 90.000 0.030 1967.200 0.98 20 1 19.0753 6.3234 17.1564 90.000 108.084 90.000 0.030 1464.918 0.73 20 3 10.6663 9.4200 14.6710 90.000 96.399 90.000 0.031 1352.622 0.68 20 1 19.0790 4.3478 17.1532 90.000 108.082 90.000 0.031 1541.415 0.77 20 1 19.0794 4.9548 17.1525 90.000 108.082 90.000 0.031 1057.766 0.53 20 3 19.0778 3.4005 17.1516 90.000 108.076 90.000 0.031 1105.081 0.55 20 1 19.0796 3.5522 17.1526 90.000 108.083 90.000 0.031 510.957 0.26 20 2 14.6718 3.2855 10.6664 90.000 96.400 90.000 0.031 1684.862 0.84 20 2 14.6750 10.8314 10.6665 90.000 96.407 90.000 0.031 1842.771 0.92 20 3 14.6735 11.8478 10.6664 90.000 96.402 90.000 0.031 1268.999 0.63 20 2 10.6665 8.1587 14.6735 90.000 96.400 90.000 0.031 1947.364 0.97 20 1 17.1525 6.2595 19.0800 90.000 108.083 90.000 0.031 1571.934 0.79 20 2 19.0774 5.0534 17.1518 90.000 108.075 90.000 0.031 1228.535 0.61 20 1 17.1527 3.9487 19.0810 90.000 108.085 90.000 0.031 1931.497 0.97 20 4 10.6665 12.4177 14.6740 90.000 96.401 90.000 0.031 1288.047 0.64 20 1 17.1517 4.1405 19.0790 90.000 108.078 90.000 0.031 1798.658 0.90 20 2 19.0770 5.7824 17.1517 90.000 108.073 90.000 0.031 1090.469 0.55 20 2 19.0798 3.5050 17.1538 90.000 108.085 90.000 0.031 1456.296 0.73 20 1 10.6666 9.3639 14.6719 90.000 96.408 90.000 0.031 1040.625 0.52 20 1 14.6749 6.6899 10.6664 90.000 96.408 90.000 0.031 976.156 0.49 20 1 17.1508 3.1383 19.0767 90.000 108.069 90.000 0.031 1021.950 0.51 20 1 17.1525 3.2850 19.0794 90.000 108.080 90.000 0.031 1560.763 0.78 20 5 14.6746 10.0339 10.6664 90.000 96.399 90.000 0.031 488.131 0.24 20 6 10.6664 3.1384 14.6733 90.000 96.399 90.000 0.031 1040.838 0.52 20 1 17.1532 3.3453 19.0813 90.000 108.087 90.000 0.032 1436.723 0.72 20 1 19.0763 4.6191 17.1510 90.000 108.070 90.000 0.032 1817.444 0.91 20 4 14.6724 11.6856 10.6666 90.000 96.404 90.000 0.032 866.141 0.43 20 3 10.6665 5.5687 14.6735 90.000 96.404 90.000 0.032 540.850 0.27 20 3 14.6749 3.4769 10.6666 90.000 96.405 90.000 0.032 605.807 0.30 20 3 14.6750 3.8945 10.6666 90.000 96.407 90.000 0.032 999.402 0.50 20 1 17.1511 3.2129 19.0781 90.000 108.075 90.000 0.032 1717.074 0.86 20 2 19.0796 5.5192 17.1528 90.000 108.082 90.000 0.032 1271.939 0.64 20 1 14.6750 8.1768 10.6666 90.000 96.411 90.000 0.032 1952.501 0.98 20 4 14.6724 12.5542 10.6664 90.000 96.405 90.000 0.032 614.284 0.31 20 1 14.6727 3.9496 10.6665 90.000 96.397 90.000 0.032 1223.226 0.61 20 1 19.0794 3.9317 17.1538 90.000 108.086 90.000 0.032 643.983 0.32 20 2 10.6667 4.1400 14.6745 90.000 96.402 90.000 0.032 611.546 0.31 20 2 10.6666 3.9315 14.6745 90.000 96.405 90.000 0.032 1531.427 0.77 20 1 19.0825 4.9232 17.1468 90.000 108.073 90.000 0.032 725.362 0.36 20 2 14.6715 4.6640 10.6667 90.000 96.397 90.000 0.032 1917.543 0.96 20 1 17.1553 6.1626 19.0813 90.000 108.094 90.000 0.032 764.854 0.38 20 2 14.6737 4.9174 10.6664 90.000 96.394 90.000 0.032 561.470 0.28 20 2 10.6664 3.6100 14.6732 90.000 96.404 90.000 0.032 1352.344 0.68 20 1 14.6751 8.6935 10.6665 90.000 96.396 90.000 0.032 529.025 0.26 20 1 10.6665 3.4011 14.6740 90.000 96.404 90.000 0.032 499.876 0.25 20 3 14.6728 3.2139 10.6666 90.000 96.395 90.000 0.032 1062.159 0.53 20 1 10.6670 6.8288 14.6733 90.000 96.407 90.000 0.032 858.724 0.43 20 1 14.6742 5.5207 10.6666 90.000 96.406 90.000 0.033 1081.677 0.54 20 1 17.1475 3.4771 19.0833 90.000 108.076 90.000 0.033 1427.609 0.71 20 1 10.6664 9.1793 14.6723 90.000 96.403 90.000 0.033 1074.428 0.54 20 1 10.6665 6.9070 14.6752 90.000 96.403 90.000 0.033 1791.185 0.90 20 2 19.0825 5.7560 17.1559 90.000 108.095 90.000 0.033 1068.422 0.53 20 1 14.6738 6.8690 10.6666 90.000 96.402 90.000 0.034 860.587 0.43 20 1 14.6726 5.5333 10.6664 90.000 96.404 90.000 0.034 957.058 0.48 20 2 10.6666 6.1519 14.6767 90.000 96.411 90.000 0.034 1736.900 0.87 20 1 14.6721 11.1681 10.6664 90.000 96.398 90.000 0.034 1018.262 0.51 20 1 14.6748 6.5462 10.6664 90.000 96.403 90.000 0.034 1645.359 0.82 20 5 19.0762 5.2902 17.1497 90.000 108.068 90.000 0.035 1891.406 0.95 20 1 10.6662 12.1557 14.6792 90.000 96.392 90.000 0.035 1808.562 0.90 20 1 17.1474 5.8141 19.0822 90.000 108.074 90.000 0.035 2032.193 1.02 20 1 17.1548 6.5313 19.0788 90.000 108.072 90.000 0.035 868.356 0.43 20 1 14.6727 5.5833 10.6663 90.000 96.402 90.000 0.035 1909.421 0.95 20 2 17.1533 6.1373 19.0802 90.000 108.085 90.000 0.036 1626.876 0.81 20 3 17.1504 5.2302 19.0780 90.000 108.073 90.000 0.036 1335.209 0.67 20 1 14.6710 8.5858 10.6665 90.000 96.397 90.000 0.036 1608.289 0.80 20 2 19.0772 5.1708 17.1496 90.000 108.070 90.000 0.036 1392.123 0.70 20 2 19.0793 4.4749 17.1523 90.000 108.081 90.000 0.036 1411.175 0.71 20 1 14.6751 9.0719 10.6665 90.000 96.409 90.000 0.036 954.458 0.48 20 10 14.6754 6.1357 10.6663 90.000 96.402 90.000 0.037 1907.817 0.95 20 2 10.6666 12.2666 14.6724 90.000 96.399 90.000 0.037 1847.272 0.92 20 1 14.6733 11.8770 10.6662 90.000 96.401 90.000 0.038 1029.548 0.51 20 1 10.6665 6.6197 14.6722 90.000 96.395 90.000 0.038 1937.074 0.97 20 1 14.6725 12.4546 10.6668 90.000 96.408 90.000 0.038 881.312 0.44 20 4 10.6665 5.6659 14.6743 90.000 96.403 90.000 0.038 1487.377 0.74 20 3 14.6724 9.5635 10.6663 90.000 96.394 90.000 0.038 1608.153 0.80 19 3 14.6710 10.3411 10.6664 90.000 96.403 90.000 0.038 1232.289 0.62 20 1 10.6666 7.9217 14.6753 90.000 96.406 90.000 0.038 1902.373 0.95 20 1 17.1511 6.1161 19.0764 90.000 108.071 90.000 0.039 1779.043 0.89 20 1 19.0807 5.7197 17.1469 90.000 108.069 90.000 0.039 1248.461 0.62 20 1 14.6725 8.0269 10.6671 90.000 96.411 90.000 0.039 1897.127 0.95 20 1 14.6813 12.1907 10.6662 90.000 96.394 90.000 0.039 1901.027 0.95 20 1 10.6664 12.2212 14.6748 90.000 96.405 90.000 0.040 1703.508 0.85 19 1 10.6664 10.9518 14.6742 90.000 96.399 90.000 0.040 804.015 0.40 19 2 14.6753 5.1686 10.6664 90.000 96.404 90.000 0.040 813.518 0.41 19 1 14.6747 5.2300 10.6663 90.000 96.401 90.000 0.040 598.283 0.30 19 3 14.6737 3.8464 10.6666 90.000 96.402 90.000 0.040 740.364 0.37 19 1 14.6749 4.7595 10.6666 90.000 96.405 90.000 0.041 550.784 0.28 19 2 14.6750 3.5408 10.6666 90.000 96.406 90.000 0.041 1135.664 0.57 19 1 14.6725 7.3019 10.6666 90.000 96.403 90.000 0.043 1663.181 0.83 20 1 17.1505 5.3470 19.0774 90.000 108.072 90.000 0.044 1175.154 0.59 20 1 10.6663 7.5530 14.6783 90.000 96.401 90.000 0.044 1696.974 0.85 20 1 17.1504 5.4558 19.0766 90.000 108.068 90.000 0.044 1844.441 0.92 20 3 19.0813 5.9286 17.1516 90.000 108.083 90.000 0.045 878.361 0.44 20 1 10.6663 5.6477 14.6724 90.000 96.396 90.000 0.045 1979.771 0.99 20 3 10.6663 12.7248 14.6779 90.000 96.399 90.000 0.045 884.278 0.44 19 3 14.6729 5.6855 10.6664 90.000 96.399 90.000 0.045 1378.922 0.69 20 1 17.1495 4.4331 19.0787 90.000 108.072 90.000 0.045 546.793 0.27 20 1 10.6672 3.5157 14.6724 90.000 96.433 90.000 0.045 864.801 0.43 20 1 19.0765 2.7805 17.1497 90.000 108.068 90.000 0.045 810.266 0.41 20 1 19.0763 2.6051 17.1502 90.000 108.068 90.000 0.046 812.792 0.41 20 1 17.1512 2.6130 19.0777 90.000 108.075 90.000 0.046 610.536 0.31 20 1 17.1504 1.9628 19.0774 90.000 108.072 90.000 0.046 947.279 0.47 20 1 17.1505 3.0456 19.0762 90.000 108.069 90.000 0.046 960.138 0.48 20 1 19.0777 3.0867 17.1510 90.000 108.074 90.000 0.046 835.872 0.42 20 1 19.0777 2.6874 17.1496 90.000 108.070 90.000 0.046 1374.517 0.69 20 1 17.1504 4.4190 19.0774 90.000 108.071 90.000 0.046 1838.805 0.92 20 1 19.0763 5.9122 17.1495 90.000 108.067 90.000 0.046 933.446 0.47 20 1 19.0775 3.0009 17.1514 90.000 108.074 90.000 0.046 773.041 0.39 20 1 19.0776 2.4853 17.1499 90.000 108.072 90.000 0.046 686.504 0.34 20 1 17.1507 2.2072 19.0756 90.000 108.068 90.000 0.046 914.882 0.46 20 1 19.0764 2.9414 17.1504 90.000 108.068 90.000 0.046 734.863 0.37 20 1 19.0770 2.3625 17.1510 90.000 108.071 90.000 0.046 717.727 0.36 20 1 19.0775 2.3075 17.1501 90.000 108.070 90.000 0.046 966.821 0.48 20 1 17.1500 3.1081 19.0795 90.000 108.075 90.000 0.046 889.443 0.44 19 1 10.6667 5.7195 14.6713 90.000 96.422 90.000 0.046 1145.999 0.57 19 1 14.6715 7.3688 10.6671 90.000 96.423 90.000 0.046 817.623 0.41 20 1 17.1479 2.6286 19.0799 90.000 108.070 90.000 0.047 1599.286 0.80 19 1 14.6712 10.2839 10.6666 90.000 96.409 90.000 0.047 988.134 0.49 19 1 14.6718 6.3536 10.6666 90.000 96.400 90.000 0.048 1669.594 0.83 19 3 10.6665 10.7351 14.6722 90.000 96.394 90.000 0.048 904.003 0.45 19 3 10.6667 5.8126 14.6721 90.000 96.411 90.000 0.049 1864.899 0.93 19 1 10.6666 11.9876 14.6765 90.000 96.412 90.000 0.049 1638.512 0.82 19 1 14.6743 10.5338 10.6666 90.000 96.402 90.000 0.049 792.208 0.40 19 2 10.6665 5.0933 14.6736 90.000 96.399 90.000 0.049 713.145 0.36 19 1 10.6667 4.5854 14.6717 90.000 96.397 90.000 0.049 693.098 0.35 19 1 10.6665 4.4567 14.6713 90.000 96.397 90.000 0.049 848.379 0.42 19 1 14.6714 5.4550 10.6667 90.000 96.396 90.000 0.049 1650.559 0.83 19 1 10.6807 10.5999 14.6711 90.000 96.418 90.000 0.049 1141.326 0.57 19 2 14.6747 7.3373 10.6664 90.000 96.401 90.000 0.050 1497.489 0.75 20 1 19.0521 4.8162 17.1656 90.000 108.060 90.000 0.050 937.327 0.47 19 1 14.6742 6.0260 10.6664 90.000 96.398 90.000 0.050 780.310 0.39 19 1 14.6740 5.0167 10.6663 90.000 96.398 90.000 0.050 824.476 0.41 19 1 10.6664 5.3002 14.6752 90.000 96.400 90.000 0.050 844.639 0.42 19 2 14.6742 5.4302 10.6664 90.000 96.403 90.000 0.050 475.469 0.24 19 1 14.6736 3.0569 10.6665 90.000 96.404 90.000 0.050 382.799 0.19 19 2 14.6752 2.4608 10.6664 90.000 96.401 90.000 0.050 393.707 0.20 19 1 10.6665 2.5313 14.6730 90.000 96.400 90.000 0.050 1877.762 0.94 19 1 10.6663 12.0720 14.6745 90.000 96.401 90.000 0.050 385.973 0.19 19 1 14.6745 2.4814 10.6663 90.000 96.403 90.000 0.050 465.325 0.23 19 1 10.6666 2.9917 14.6734 90.000 96.403 90.000 0.050 311.195 0.16 19 1 10.6665 2.0007 14.6736 90.000 96.399 90.000 0.050 329.117 0.16 19 1 14.6743 2.1159 10.6666 90.000 96.406 90.000 0.050 1188.238 0.59 19 1 14.6741 7.6391 10.6666 90.000 96.400 90.000 0.050 331.472 0.17 19 1 14.6745 2.1310 10.6664 90.000 96.397 90.000 0.050 1970.234 0.99 19 1 14.6730 12.6674 10.6665 90.000 96.398 90.000 0.050 321.145 0.16 19 2 10.6665 2.0650 14.6713 90.000 96.407 90.000 0.051 357.344 0.18 19 1 14.6735 2.2974 10.6667 90.000 96.410 90.000 0.051 451.302 0.23 19 1 14.6713 2.9019 10.6666 90.000 96.396 90.000 0.051 577.860 0.29 19 1 14.6715 3.7156 10.6668 90.000 96.397 90.000 0.051 428.989 0.21 19 1 10.6667 2.7583 14.6720 90.000 96.395 90.000 0.051 343.753 0.17 19 1 14.6746 2.2099 10.6668 90.000 96.418 90.000 0.051 314.686 0.16 19 1 10.6669 2.0234 14.6715 90.000 96.397 90.000 0.068 1837.493 0.92 18 5 15.4502 14.5796 8.1635 90.000 92.238 90.000 0.068 1836.762 0.92 18 5 8.1606 14.5797 17.1850 90.000 116.061 90.000 0.069 1836.922 0.92 18 1 17.7561 14.5791 8.1610 90.000 119.600 90.000 0.073 1721.816 0.86 20 1 17.1633 5.5431 19.0381 90.000 108.078 90.000 0.079 1770.801 0.89 18 2 12.3392 9.8430 15.0300 90.000 104.058 90.000 0.080 1982.985 0.99 20 4 10.6886 12.7251 14.7014 90.000 97.386 90.000 0.080 1937.375 0.97 20 1 17.0401 6.2176 19.2378 90.000 108.099 90.000 0.084 1987.485 0.99 19 3 10.6868 12.7556 14.6994 90.000 97.311 90.000 0.085 1972.589 0.99 19 1 17.4928 6.3684 18.6180 90.000 107.998 90.000 0.088 1491.792 0.75 18 3 9.6522 10.6004 14.5893 90.000 92.026 90.000 0.089 2007.030 1.00 19 1 13.1987 10.4298 14.7728 90.000 99.277 90.000 0.095 1778.341 0.89 19 2 12.5221 9.7408 14.9600 90.000 102.951 90.000 0.097 1997.339 1.00 19 1 13.1878 10.3883 14.7749 90.000 99.335 90.000 0.098 1869.687 0.93 18 2 16.8031 7.6320 14.6232 90.000 94.430 90.000 "Best" cell with smallest Rp : ------------------------------ PROGRAM *** CELREF *** (J.LAUGIER & A.FILHOL 10/78) OBSERVABLE NUMBER : 20 ITERATION NUMBER : 10 REFINEMENT CONSTRAINTS : NO INITIAL VALUES : ZERO LAMBDA A B C ALPHA BETA GAMMA 1. 0. 1. 1. 1. 0. 1. 0. 0.000 1.5406 17.1524 6.4278 19.0805 90.000 108.083 90.000 RECIPROCAL CELL : 0.06133 0.15557 0.05513 90.000 71.917 90.000 VOLUME (A**3) : 1999.771 NUMBER OF INDEPENDENT PARAMETERS : 5 FINAL VALUES : (STANDARD DEVIATIONS : 2nd LINE) ZERO LAMBDA A B C ALPHA BETA GAMMA 0.007 1.5406 17.1459 6.4258 19.0761 90.000 108.082 90.000 0.006 0.0000 0.0065 0.0025 0.0076 0.000 0.018 0.000 RECIPROCAL CELL : 0.06135 0.15562 0.05514 90.000 71.918 90.000 VOLUME (A**3) : 1997.954 H K L TH(OBS) TH-ZERO TH(CALC) DIFF. 1 0 -1 6.057 6.064 6.057 0.006 1 0 1 8.333 8.340 8.337 0.003 0 0 2 9.736 9.743 9.747 -0.004 2 0 0 10.835 10.842 10.847 -0.006 2 0 -2 12.128 12.135 12.132 0.003 1 0 -3 13.926 13.933 13.944 -0.011 3 0 -1 15.481 15.487 15.493 -0.005 2 0 2 16.714 16.721 16.719 0.002 1 0 3 17.139 17.145 17.142 0.003 3 0 -3 18.240 18.247 18.241 0.006 2 0 -4 19.200 19.206 19.208 -0.002 0 0 4 19.561 19.568 19.565 0.003 4 0 -2 20.927 20.934 20.928 0.006 4 0 0 21.785 21.792 21.794 -0.002 1 0 -5 23.380 23.387 23.397 -0.011 4 0 -4 24.417 24.424 24.403 0.021 4 1 -2 25.128 25.135 25.137 -0.003 5 0 -3 26.693 26.700 26.718 -0.018 1 2 -1 28.417 28.424 28.423 0.001 3 0 4 29.290 29.297 29.291 0.006 M(20) = 18.23 F(20) = 33.55 ( 0.0060, 99) Final Rp on the .prf = 0.1341413 =============================================================================== CELL PROPOSALS sorted by increasing volume : =============================================================================== Rp Vol Vol/V1 Ind Nsol a b c alpha beta gamma 0.050 311.195 1.00 19 1 10.6665 2.0007 14.6736 90.000 96.399 90.000 0.051 314.686 1.01 19 1 10.6669 2.0234 14.6715 90.000 96.397 90.000 0.050 321.145 1.03 19 2 10.6665 2.0650 14.6713 90.000 96.407 90.000 0.050 329.117 1.06 19 1 14.6743 2.1159 10.6666 90.000 96.406 90.000 0.050 331.472 1.07 19 1 14.6745 2.1310 10.6664 90.000 96.397 90.000 0.051 343.753 1.10 19 1 14.6746 2.2099 10.6668 90.000 96.418 90.000 0.051 357.344 1.15 19 1 14.6735 2.2974 10.6667 90.000 96.410 90.000 0.050 382.799 1.23 19 2 14.6752 2.4608 10.6664 90.000 96.401 90.000 0.050 385.973 1.24 19 1 14.6745 2.4814 10.6663 90.000 96.403 90.000 0.050 393.707 1.27 19 1 10.6665 2.5313 14.6730 90.000 96.400 90.000 0.051 428.989 1.38 19 1 10.6667 2.7583 14.6720 90.000 96.395 90.000 0.051 451.302 1.45 19 1 14.6713 2.9019 10.6666 90.000 96.396 90.000 0.050 465.325 1.50 19 1 10.6666 2.9917 14.6734 90.000 96.403 90.000 0.050 475.469 1.53 19 1 14.6736 3.0569 10.6665 90.000 96.404 90.000 0.031 488.131 1.57 20 6 10.6664 3.1384 14.6733 90.000 96.399 90.000 0.032 499.876 1.61 20 3 14.6728 3.2139 10.6666 90.000 96.395 90.000 0.031 510.957 1.64 20 2 14.6718 3.2855 10.6664 90.000 96.400 90.000 0.032 529.025 1.70 20 1 10.6665 3.4011 14.6740 90.000 96.404 90.000 0.032 540.850 1.74 20 3 14.6749 3.4769 10.6666 90.000 96.405 90.000 0.045 546.793 1.76 20 1 10.6672 3.5157 14.6724 90.000 96.433 90.000 0.041 550.784 1.77 19 2 14.6750 3.5408 10.6666 90.000 96.406 90.000 0.032 561.470 1.80 20 2 10.6664 3.6100 14.6732 90.000 96.404 90.000 0.051 577.860 1.86 19 1 14.6715 3.7156 10.6668 90.000 96.397 90.000 0.023 583.871 1.88 20 3 14.6707 3.7546 10.6663 90.000 96.396 90.000 0.040 598.283 1.92 19 3 14.6737 3.8464 10.6666 90.000 96.402 90.000 0.032 605.807 1.95 20 3 14.6750 3.8945 10.6666 90.000 96.407 90.000 0.046 610.536 1.96 20 1 17.1504 1.9628 19.0774 90.000 108.072 90.000 0.032 611.546 1.97 20 2 10.6666 3.9315 14.6745 90.000 96.405 90.000 0.032 614.284 1.97 20 1 14.6727 3.9496 10.6665 90.000 96.397 90.000 0.029 639.218 2.05 20 1 14.6729 4.1099 10.6666 90.000 96.406 90.000 0.032 643.983 2.07 20 2 10.6667 4.1400 14.6745 90.000 96.402 90.000 0.027 663.753 2.13 20 6 14.6754 4.2669 10.6665 90.000 96.411 90.000 0.046 686.504 2.21 20 1 17.1507 2.2072 19.0756 90.000 108.068 90.000 0.049 693.098 2.23 19 1 10.6665 4.4567 14.6713 90.000 96.397 90.000 0.049 713.145 2.29 19 1 10.6667 4.5854 14.6717 90.000 96.397 90.000 0.046 717.727 2.31 20 1 19.0775 2.3075 17.1501 90.000 108.070 90.000 0.032 725.362 2.33 20 2 14.6715 4.6640 10.6667 90.000 96.397 90.000 0.046 734.863 2.36 20 1 19.0770 2.3625 17.1510 90.000 108.071 90.000 0.040 740.364 2.38 19 1 14.6749 4.7595 10.6666 90.000 96.405 90.000 0.032 764.854 2.46 20 2 14.6737 4.9174 10.6664 90.000 96.394 90.000 0.046 773.041 2.48 20 1 19.0776 2.4853 17.1499 90.000 108.072 90.000 0.050 780.310 2.51 19 1 14.6740 5.0167 10.6663 90.000 96.398 90.000 0.049 792.208 2.55 19 2 10.6665 5.0933 14.6736 90.000 96.399 90.000 0.040 804.015 2.58 19 2 14.6753 5.1686 10.6664 90.000 96.404 90.000 0.045 810.266 2.60 20 1 19.0763 2.6051 17.1502 90.000 108.068 90.000 0.046 812.792 2.61 20 1 17.1512 2.6130 19.0777 90.000 108.075 90.000 0.040 813.518 2.61 19 1 14.6747 5.2300 10.6663 90.000 96.401 90.000 0.046 817.623 2.63 20 1 17.1479 2.6286 19.0799 90.000 108.070 90.000 0.050 824.476 2.65 19 1 10.6664 5.3002 14.6752 90.000 96.400 90.000 0.046 835.872 2.69 20 1 19.0777 2.6874 17.1496 90.000 108.070 90.000 0.050 844.639 2.71 19 2 14.6742 5.4302 10.6664 90.000 96.403 90.000 0.049 848.379 2.73 19 1 14.6714 5.4550 10.6667 90.000 96.396 90.000 0.032 858.724 2.76 20 1 14.6742 5.5207 10.6666 90.000 96.406 90.000 0.034 860.587 2.77 20 1 14.6726 5.5333 10.6664 90.000 96.404 90.000 0.045 864.801 2.78 20 1 19.0765 2.7805 17.1497 90.000 108.068 90.000 0.032 866.141 2.78 20 3 10.6665 5.5687 14.6735 90.000 96.404 90.000 0.035 868.356 2.79 20 1 14.6727 5.5833 10.6663 90.000 96.402 90.000 0.045 878.361 2.82 20 1 10.6663 5.6477 14.6724 90.000 96.396 90.000 0.038 881.312 2.83 20 4 10.6665 5.6659 14.6743 90.000 96.403 90.000 0.045 884.278 2.84 19 3 14.6729 5.6855 10.6664 90.000 96.399 90.000 0.046 889.443 2.86 19 1 10.6667 5.7195 14.6713 90.000 96.422 90.000 0.147 900.156 2.89 18 2 15.2214 5.1697 11.9430 90.000 106.698 90.000 0.048 904.003 2.90 19 3 10.6667 5.8126 14.6721 90.000 96.411 90.000 0.046 914.882 2.94 20 1 19.0764 2.9414 17.1504 90.000 108.068 90.000 0.046 933.446 3.00 20 1 19.0775 3.0009 17.1514 90.000 108.074 90.000 0.050 937.327 3.01 19 1 14.6742 6.0260 10.6664 90.000 96.398 90.000 0.046 947.279 3.04 20 1 17.1505 3.0456 19.0762 90.000 108.069 90.000 0.036 954.458 3.07 20 10 14.6754 6.1357 10.6663 90.000 96.402 90.000 0.034 957.058 3.08 20 2 10.6666 6.1519 14.6767 90.000 96.411 90.000 0.046 960.138 3.09 20 1 19.0777 3.0867 17.1510 90.000 108.074 90.000 0.046 966.821 3.11 20 1 17.1500 3.1081 19.0795 90.000 108.075 90.000 0.031 976.156 3.14 20 1 17.1508 3.1383 19.0767 90.000 108.069 90.000 0.047 988.134 3.18 19 1 14.6718 6.3536 10.6666 90.000 96.400 90.000 0.032 999.402 3.21 20 1 17.1511 3.2129 19.0781 90.000 108.075 90.000 0.140 1008.356 3.24 18 1 13.3776 5.1699 14.7379 90.000 98.400 90.000 0.034 1018.262 3.27 20 1 14.6748 6.5462 10.6664 90.000 96.403 90.000 0.031 1021.950 3.28 20 1 17.1525 3.2850 19.0794 90.000 108.080 90.000 0.038 1029.548 3.31 20 1 10.6665 6.6197 14.6722 90.000 96.395 90.000 0.031 1040.625 3.34 20 1 14.6749 6.6899 10.6664 90.000 96.408 90.000 0.031 1040.838 3.34 20 1 17.1532 3.3453 19.0813 90.000 108.087 90.000 0.030 1056.543 3.40 20 2 10.6668 6.7935 14.6720 90.000 96.423 90.000 0.031 1057.766 3.40 20 3 19.0778 3.4005 17.1516 90.000 108.076 90.000 0.032 1062.159 3.41 20 1 10.6670 6.8288 14.6733 90.000 96.407 90.000 0.033 1068.422 3.43 20 1 14.6738 6.8690 10.6666 90.000 96.402 90.000 0.033 1074.428 3.45 20 1 10.6665 6.9070 14.6752 90.000 96.403 90.000 0.033 1081.677 3.48 20 1 17.1475 3.4771 19.0833 90.000 108.076 90.000 0.031 1090.469 3.50 20 2 19.0798 3.5050 17.1538 90.000 108.085 90.000 0.030 1101.653 3.54 20 2 17.1519 3.5412 19.0800 90.000 108.079 90.000 0.031 1105.081 3.55 20 1 19.0796 3.5522 17.1526 90.000 108.083 90.000 0.041 1135.664 3.65 19 1 14.6725 7.3019 10.6666 90.000 96.403 90.000 0.049 1141.326 3.67 19 2 14.6747 7.3373 10.6664 90.000 96.401 90.000 0.046 1145.999 3.68 19 1 14.6715 7.3688 10.6671 90.000 96.423 90.000 0.022 1167.888 3.75 20 3 14.6724 7.5093 10.6664 90.000 96.401 90.000 0.023 1167.905 3.75 20 2 17.1467 3.7547 19.0818 90.000 108.071 90.000 0.044 1175.154 3.78 20 1 10.6663 7.5530 14.6783 90.000 96.401 90.000 0.050 1188.238 3.82 19 1 14.6741 7.6391 10.6666 90.000 96.400 90.000 0.022 1192.530 3.83 20 1 19.0794 3.8333 17.1525 90.000 108.082 90.000 0.022 1196.736 3.85 20 2 17.1523 3.8471 19.0778 90.000 108.076 90.000 0.022 1212.099 3.89 20 1 17.1511 3.8964 19.0795 90.000 108.078 90.000 0.032 1223.226 3.93 20 1 19.0794 3.9317 17.1538 90.000 108.086 90.000 0.031 1228.535 3.95 20 1 17.1527 3.9487 19.0810 90.000 108.085 90.000 0.038 1232.289 3.96 20 1 10.6666 7.9217 14.6753 90.000 96.406 90.000 0.039 1248.461 4.01 20 1 14.6725 8.0269 10.6671 90.000 96.411 90.000 0.026 1260.211 4.05 20 4 14.6749 8.1016 10.6664 90.000 96.403 90.000 0.031 1268.999 4.08 20 2 10.6665 8.1587 14.6735 90.000 96.400 90.000 0.032 1271.939 4.09 20 1 14.6750 8.1768 10.6666 90.000 96.411 90.000 0.030 1287.778 4.14 20 2 10.6664 8.2795 14.6737 90.000 96.404 90.000 0.031 1288.047 4.14 20 1 17.1517 4.1405 19.0790 90.000 108.078 90.000 0.021 1297.277 4.17 20 1 17.1522 4.1708 19.0750 90.000 108.070 90.000 0.026 1327.271 4.27 20 1 17.1512 4.2669 19.0777 90.000 108.075 90.000 0.027 1328.625 4.27 20 1 14.6760 8.5407 10.6664 90.000 96.399 90.000 0.036 1335.209 4.29 20 1 14.6710 8.5858 10.6665 90.000 96.397 90.000 0.032 1352.344 4.35 20 1 14.6751 8.6935 10.6665 90.000 96.396 90.000 0.031 1352.622 4.35 20 1 19.0790 4.3478 17.1532 90.000 108.082 90.000 0.028 1358.800 4.37 20 2 19.0802 4.3685 17.1479 90.000 108.072 90.000 0.046 1374.517 4.42 20 1 17.1504 4.4190 19.0774 90.000 108.071 90.000 0.045 1378.922 4.43 20 1 17.1495 4.4331 19.0787 90.000 108.072 90.000 0.030 1385.902 4.45 20 2 14.6715 8.9114 10.6664 90.000 96.394 90.000 0.036 1392.123 4.47 20 2 19.0793 4.4749 17.1523 90.000 108.081 90.000 0.030 1397.663 4.49 20 2 14.6778 8.9834 10.6666 90.000 96.409 90.000 0.024 1403.454 4.51 20 3 10.6668 9.0230 14.6738 90.000 96.421 90.000 0.036 1411.175 4.53 20 1 14.6751 9.0719 10.6665 90.000 96.409 90.000 0.033 1427.609 4.59 20 1 10.6664 9.1793 14.6723 90.000 96.403 90.000 0.143 1429.413 4.59 19 1 13.4064 7.3129 14.7328 90.000 98.260 90.000 0.029 1434.479 4.61 20 2 14.6715 9.2240 10.6666 90.000 96.412 90.000 0.032 1436.723 4.62 20 1 19.0763 4.6191 17.1510 90.000 108.070 90.000 0.030 1440.621 4.63 20 2 10.6663 9.2633 14.6718 90.000 96.398 90.000 0.025 1445.321 4.64 20 4 19.0810 4.6455 17.1528 90.000 108.085 90.000 0.113 1451.771 4.67 18 1 16.2970 6.1100 14.5979 90.000 92.864 90.000 0.022 1452.131 4.67 20 2 19.0821 4.6683 17.1472 90.000 108.073 90.000 0.031 1456.296 4.68 20 1 10.6666 9.3639 14.6719 90.000 96.408 90.000 0.141 1461.613 4.70 20 1 19.0812 4.7097 17.0950 90.000 107.938 90.000 0.030 1464.918 4.71 20 3 10.6663 9.4200 14.6710 90.000 96.399 90.000 0.022 1480.040 4.76 20 6 19.0771 4.7584 17.1500 90.000 108.070 90.000 0.026 1480.394 4.76 20 3 14.6733 9.5182 10.6662 90.000 96.399 90.000 0.113 1484.836 4.77 20 1 19.1611 4.7603 17.1365 90.000 108.204 90.000 0.038 1487.377 4.78 20 3 14.6724 9.5635 10.6663 90.000 96.394 90.000 0.088 1491.792 4.79 18 3 9.6522 10.6004 14.5893 90.000 92.026 90.000 0.050 1497.489 4.81 20 1 19.0521 4.8162 17.1656 90.000 108.060 90.000 0.029 1501.467 4.82 20 1 17.1507 4.8271 19.0773 90.000 108.073 90.000 0.029 1512.185 4.86 20 3 19.0836 4.8598 17.1533 90.000 108.092 90.000 0.149 1516.813 4.87 20 1 19.1918 4.8705 17.0710 90.000 108.092 90.000 0.027 1526.381 4.90 20 1 10.6664 9.8146 14.6717 90.000 96.391 90.000 0.032 1531.427 4.92 20 1 19.0825 4.9232 17.1468 90.000 108.073 90.000 0.031 1541.415 4.95 20 1 19.0794 4.9548 17.1525 90.000 108.082 90.000 0.124 1548.263 4.98 18 3 14.7374 7.9380 13.3780 90.000 98.398 90.000 0.031 1560.763 5.02 20 5 14.6746 10.0339 10.6664 90.000 96.399 90.000 0.031 1571.934 5.05 20 2 19.0774 5.0534 17.1518 90.000 108.075 90.000 0.030 1586.245 5.10 20 2 10.6664 10.2000 14.6712 90.000 96.400 90.000 0.144 1590.376 5.11 18 2 14.7253 6.0356 18.0721 90.000 98.047 90.000 0.047 1599.286 5.14 19 1 14.6712 10.2839 10.6666 90.000 96.409 90.000 0.038 1608.153 5.17 19 3 14.6710 10.3411 10.6664 90.000 96.403 90.000 0.036 1608.289 5.17 20 2 19.0772 5.1708 17.1496 90.000 108.070 90.000 0.025 1622.268 5.21 20 1 14.6752 10.4287 10.6664 90.000 96.399 90.000 0.036 1626.876 5.23 20 3 17.1504 5.2302 19.0780 90.000 108.073 90.000 0.049 1638.512 5.27 19 1 14.6743 10.5338 10.6666 90.000 96.402 90.000 0.034 1645.359 5.29 20 5 19.0762 5.2902 17.1497 90.000 108.068 90.000 0.049 1650.559 5.30 19 1 10.6807 10.5999 14.6711 90.000 96.418 90.000 0.146 1661.129 5.34 18 1 7.3459 15.5101 15.4440 90.000 109.261 90.000 0.043 1663.181 5.34 20 1 17.1505 5.3470 19.0774 90.000 108.072 90.000 0.048 1669.594 5.37 19 3 10.6665 10.7351 14.6722 90.000 96.394 90.000 0.130 1676.298 5.39 18 1 14.7727 15.5086 7.4140 90.000 99.291 90.000 0.031 1684.862 5.41 20 2 14.6750 10.8314 10.6665 90.000 96.407 90.000 0.044 1696.974 5.45 20 1 17.1504 5.4558 19.0766 90.000 108.068 90.000 0.040 1703.508 5.47 19 1 10.6664 10.9518 14.6742 90.000 96.399 90.000 0.121 1711.255 5.50 19 2 14.7327 8.7590 13.4010 90.000 98.289 90.000 0.139 1714.088 5.51 20 1 19.1461 5.4808 17.2121 90.000 108.374 90.000 0.120 1716.779 5.52 19 2 14.7338 8.7893 13.3974 90.000 98.303 90.000 0.032 1717.074 5.52 20 2 19.0796 5.5192 17.1528 90.000 108.082 90.000 0.121 1718.762 5.52 18 1 14.7369 8.8117 13.3791 90.000 98.392 90.000 0.073 1721.816 5.53 20 1 17.1633 5.5431 19.0381 90.000 108.078 90.000 0.034 1736.900 5.58 20 1 14.6721 11.1681 10.6664 90.000 96.398 90.000 0.026 1760.951 5.66 20 3 17.1490 5.6618 19.0773 90.000 108.068 90.000 0.136 1766.278 5.68 18 1 11.4289 14.5797 11.6872 90.000 114.909 90.000 0.120 1769.417 5.69 18 1 12.2816 9.8824 16.8913 90.000 120.336 90.000 0.079 1770.801 5.69 18 2 12.3392 9.8430 15.0300 90.000 104.058 90.000 0.147 1772.579 5.70 18 1 10.6320 14.5804 11.4692 90.000 94.451 90.000 0.146 1774.262 5.70 18 3 10.6379 11.4383 14.6339 90.000 94.851 90.000 0.112 1774.825 5.70 18 1 14.6388 10.5998 11.4837 90.000 95.110 90.000 0.095 1778.341 5.71 19 2 12.5221 9.7408 14.9600 90.000 102.951 90.000 0.039 1779.043 5.72 20 1 19.0807 5.7197 17.1469 90.000 108.069 90.000 0.112 1781.368 5.72 18 1 14.9964 9.8347 12.4236 90.000 103.540 90.000 0.120 1785.367 5.74 20 3 17.2671 5.7189 19.0439 90.000 108.309 90.000 0.118 1789.307 5.75 19 1 12.5249 9.7992 14.9584 90.000 102.938 90.000 0.033 1791.185 5.76 20 2 19.0825 5.7560 17.1559 90.000 108.095 90.000 0.031 1798.658 5.78 20 2 19.0770 5.7824 17.1517 90.000 108.073 90.000 0.035 1808.562 5.81 20 1 17.1474 5.8141 19.0822 90.000 108.074 90.000 0.032 1817.444 5.84 20 4 14.6724 11.6856 10.6666 90.000 96.404 90.000 0.148 1817.909 5.84 18 1 15.2680 14.5793 8.1733 90.000 92.292 90.000 0.068 1836.762 5.90 18 5 8.1606 14.5797 17.1850 90.000 116.061 90.000 0.069 1836.922 5.90 18 1 17.7561 14.5791 8.1610 90.000 119.600 90.000 0.068 1837.493 5.90 18 5 15.4502 14.5796 8.1635 90.000 92.238 90.000 0.046 1838.805 5.91 20 1 19.0763 5.9122 17.1495 90.000 108.067 90.000 0.031 1842.771 5.92 20 3 14.6735 11.8478 10.6664 90.000 96.402 90.000 0.121 1843.570 5.92 20 2 19.1904 5.9198 17.0719 90.000 108.089 90.000 0.044 1844.441 5.93 20 3 19.0813 5.9286 17.1516 90.000 108.083 90.000 0.037 1847.272 5.94 20 1 14.6733 11.8770 10.6662 90.000 96.401 90.000 0.146 1848.450 5.94 18 1 18.6330 6.8043 14.8268 90.000 100.481 90.000 0.132 1848.751 5.94 18 4 18.6802 6.7882 14.8131 90.000 100.187 90.000 0.103 1851.222 5.95 19 1 17.1600 5.9243 19.1797 90.000 108.301 90.000 0.049 1864.899 5.99 19 1 10.6666 11.9876 14.6765 90.000 96.412 90.000 0.098 1869.687 6.01 18 2 16.8031 7.6320 14.6232 90.000 94.430 90.000 0.050 1877.762 6.03 19 1 10.6663 12.0720 14.6745 90.000 96.401 90.000 0.139 1878.146 6.04 18 1 15.7028 14.5796 8.3443 90.000 100.536 90.000 0.146 1882.665 6.05 20 1 17.2326 6.0274 19.0929 90.000 108.317 90.000 0.035 1891.406 6.08 20 1 10.6662 12.1557 14.6792 90.000 96.392 90.000 0.123 1894.312 6.09 18 1 14.6481 7.5616 17.1831 90.000 95.555 90.000 0.039 1897.127 6.10 20 1 14.6813 12.1907 10.6662 90.000 96.394 90.000 0.039 1901.027 6.11 20 1 10.6664 12.2212 14.6748 90.000 96.405 90.000 0.038 1902.373 6.11 20 1 17.1511 6.1161 19.0764 90.000 108.071 90.000 0.146 1905.321 6.12 18 1 14.5586 8.1395 16.0890 90.000 92.061 90.000 0.037 1907.817 6.13 20 2 10.6666 12.2666 14.6724 90.000 96.399 90.000 0.035 1909.421 6.14 20 2 17.1533 6.1373 19.0802 90.000 108.085 90.000 0.132 1909.444 6.14 18 1 16.1760 8.0961 14.5937 90.000 92.479 90.000 0.134 1910.474 6.14 18 1 14.5997 8.0328 16.3114 90.000 92.914 90.000 0.148 1911.427 6.14 18 1 16.0812 8.1527 14.5828 90.000 91.264 90.000 0.112 1911.465 6.14 19 1 14.6049 7.9598 16.4715 90.000 93.412 90.000 0.111 1911.922 6.14 19 2 14.6068 7.9525 16.4897 90.000 93.472 90.000 0.111 1913.043 6.15 19 1 16.5395 7.9333 14.6090 90.000 93.626 90.000 0.119 1914.987 6.15 18 1 16.6789 7.8756 14.6150 90.000 94.047 90.000 0.130 1917.278 6.16 18 1 16.7742 7.8396 14.6217 90.000 94.344 90.000 0.032 1917.543 6.16 20 1 17.1553 6.1626 19.0813 90.000 108.094 90.000 0.131 1922.605 6.18 19 3 14.7380 9.8569 13.3781 90.000 98.397 90.000 0.139 1924.893 6.19 18 1 14.3817 9.1799 14.6151 90.000 93.970 90.000 0.031 1931.497 6.21 20 4 10.6665 12.4177 14.6740 90.000 96.401 90.000 0.123 1933.841 6.21 18 4 16.6478 14.5513 8.5896 90.000 111.663 90.000 0.038 1937.074 6.22 20 1 14.6725 12.4546 10.6668 90.000 96.408 90.000 0.080 1937.375 6.23 20 1 17.0401 6.2176 19.2378 90.000 108.099 90.000 0.031 1947.364 6.26 20 1 17.1525 6.2595 19.0800 90.000 108.083 90.000 0.032 1952.501 6.27 20 4 14.6724 12.5542 10.6664 90.000 96.405 90.000 0.030 1967.200 6.32 20 1 19.0753 6.3234 17.1564 90.000 108.084 90.000 0.132 1967.734 6.32 18 1 18.2385 7.4001 14.7319 90.000 98.249 90.000 0.121 1968.340 6.33 18 5 18.1879 7.4231 14.7355 90.000 98.352 90.000 0.123 1969.598 6.33 18 1 17.4346 6.3556 18.6906 90.000 108.007 90.000 0.050 1970.234 6.33 19 1 14.6730 12.6674 10.6665 90.000 96.398 90.000 0.102 1970.663 6.33 18 2 8.7526 15.4779 15.4003 90.000 109.167 90.000 0.102 1970.848 6.33 18 1 8.7534 15.4779 15.0098 90.000 104.268 90.000 0.085 1972.589 6.34 19 1 17.4928 6.3684 18.6180 90.000 107.998 90.000 0.102 1974.857 6.35 19 1 17.5374 6.3776 18.5650 90.000 107.995 90.000 0.142 1976.790 6.35 18 1 14.7476 7.4096 18.2984 90.000 98.649 90.000 0.121 1978.368 6.36 18 1 13.1227 10.3399 14.7901 90.000 99.659 90.000 0.045 1979.771 6.36 20 3 10.6663 12.7248 14.6779 90.000 96.399 90.000 0.080 1982.985 6.37 20 4 10.6886 12.7251 14.7014 90.000 97.386 90.000 0.108 1983.568 6.37 18 1 12.8367 10.6000 14.7652 90.000 99.142 90.000 0.121 1986.348 6.38 19 1 14.7284 10.5998 12.8530 90.000 98.145 90.000 0.137 1987.272 6.39 18 2 16.3908 10.5997 12.8589 90.000 117.187 90.000 0.118 1987.335 6.39 19 1 13.2094 10.3080 14.7843 90.000 99.170 90.000 0.084 1987.485 6.39 19 3 10.6868 12.7556 14.6994 90.000 97.311 90.000 0.028 1990.208 6.40 20 2 19.0799 6.3970 17.1533 90.000 108.084 90.000 0.107 1990.380 6.40 18 1 14.7582 10.6000 12.8797 90.000 98.939 90.000 0.106 1992.479 6.40 20 1 14.7689 10.3391 13.2179 90.000 99.181 90.000 0.133 1997.243 6.42 18 1 15.7144 15.5795 8.8632 90.000 113.011 90.000 0.097 1997.339 6.42 19 1 13.1878 10.3883 14.7749 90.000 99.335 90.000 0.021 1999.771 6.43 20 3 17.1524 6.4278 19.0805 90.000 108.083 90.000 0.022 1999.802 6.43 20 4 14.6766 12.8547 10.6664 90.000 96.406 90.000 0.139 2002.345 6.43 19 1 10.7917 14.5819 13.0651 90.000 103.116 90.000 0.124 2004.695 6.44 20 1 13.2987 10.3389 14.7532 90.000 98.781 90.000 0.089 2007.030 6.45 19 1 13.1987 10.4298 14.7728 90.000 99.277 90.000 0.109 2016.653 6.48 20 2 14.7373 10.3397 13.3779 90.000 98.397 90.000 0.035 2032.193 6.53 20 1 17.1548 6.5313 19.0788 90.000 108.072 90.000 "Best" cell with smallest volume : --------------------------------- =============================================================================== CELL PROPOSALS most frequently found : =============================================================================== Rp Vol Vol/V1 Ind Nsol a b c alpha beta gamma 0.036 954.458 1.00 20 10 14.6754 6.1357 10.6663 90.000 96.402 90.000 0.022 1480.040 1.55 20 6 19.0771 4.7584 17.1500 90.000 108.070 90.000 0.027 663.753 0.70 20 6 14.6754 4.2669 10.6665 90.000 96.411 90.000 0.031 488.131 0.51 20 6 10.6664 3.1384 14.6733 90.000 96.399 90.000 0.034 1645.359 1.72 20 5 19.0762 5.2902 17.1497 90.000 108.068 90.000 0.031 1560.763 1.64 20 5 14.6746 10.0339 10.6664 90.000 96.399 90.000 0.121 1968.340 2.06 18 5 18.1879 7.4231 14.7355 90.000 98.352 90.000 0.068 1837.493 1.93 18 5 15.4502 14.5796 8.1635 90.000 92.238 90.000 0.068 1836.762 1.92 18 5 8.1606 14.5797 17.1850 90.000 116.061 90.000 0.038 881.312 0.92 20 4 10.6665 5.6659 14.6743 90.000 96.403 90.000 0.022 1999.802 2.10 20 4 14.6766 12.8547 10.6664 90.000 96.406 90.000 0.132 1848.751 1.94 18 4 18.6802 6.7882 14.8131 90.000 100.187 90.000 0.032 1817.444 1.90 20 4 14.6724 11.6856 10.6666 90.000 96.404 90.000 0.025 1445.321 1.51 20 4 19.0810 4.6455 17.1528 90.000 108.085 90.000 0.026 1260.211 1.32 20 4 14.6749 8.1016 10.6664 90.000 96.403 90.000 0.123 1933.841 2.03 18 4 16.6478 14.5513 8.5896 90.000 111.663 90.000 0.032 1952.501 2.05 20 4 14.6724 12.5542 10.6664 90.000 96.405 90.000 0.080 1982.985 2.08 20 4 10.6886 12.7251 14.7014 90.000 97.386 90.000 0.031 1931.497 2.02 20 4 10.6665 12.4177 14.6740 90.000 96.401 90.000 0.088 1491.792 1.56 18 3 9.6522 10.6004 14.5893 90.000 92.026 90.000 0.030 1464.918 1.53 20 3 10.6663 9.4200 14.6710 90.000 96.399 90.000 0.038 1487.377 1.56 20 3 14.6724 9.5635 10.6663 90.000 96.394 90.000 0.022 1167.888 1.22 20 3 14.6724 7.5093 10.6664 90.000 96.401 90.000 0.045 884.278 0.93 19 3 14.6729 5.6855 10.6664 90.000 96.399 90.000 0.031 1057.766 1.11 20 3 19.0778 3.4005 17.1516 90.000 108.076 90.000 0.120 1785.367 1.87 20 3 17.2671 5.7189 19.0439 90.000 108.309 90.000 0.040 598.283 0.63 19 3 14.6737 3.8464 10.6666 90.000 96.402 90.000 0.024 1403.454 1.47 20 3 10.6668 9.0230 14.6738 90.000 96.421 90.000 0.032 605.807 0.63 20 3 14.6750 3.8945 10.6666 90.000 96.407 90.000 0.029 1512.185 1.58 20 3 19.0836 4.8598 17.1533 90.000 108.092 90.000 0.045 1979.771 2.07 20 3 10.6663 12.7248 14.6779 90.000 96.399 90.000 0.124 1548.263 1.62 18 3 14.7374 7.9380 13.3780 90.000 98.398 90.000 0.038 1608.153 1.68 19 3 14.6710 10.3411 10.6664 90.000 96.403 90.000 0.032 540.850 0.57 20 3 14.6749 3.4769 10.6666 90.000 96.405 90.000 0.048 904.003 0.95 19 3 10.6667 5.8126 14.6721 90.000 96.411 90.000 0.048 1669.594 1.75 19 3 10.6665 10.7351 14.6722 90.000 96.394 90.000 0.026 1480.394 1.55 20 3 14.6733 9.5182 10.6662 90.000 96.399 90.000 0.044 1844.441 1.93 20 3 19.0813 5.9286 17.1516 90.000 108.083 90.000 0.131 1922.605 2.01 19 3 14.7380 9.8569 13.3781 90.000 98.397 90.000 0.023 583.871 0.61 20 3 14.6707 3.7546 10.6663 90.000 96.396 90.000 0.026 1760.951 1.84 20 3 17.1490 5.6618 19.0773 90.000 108.068 90.000 0.032 866.141 0.91 20 3 10.6665 5.5687 14.6735 90.000 96.404 90.000 0.146 1774.262 1.86 18 3 10.6379 11.4383 14.6339 90.000 94.851 90.000 0.036 1626.876 1.70 20 3 17.1504 5.2302 19.0780 90.000 108.073 90.000 0.021 1999.771 2.10 20 3 17.1524 6.4278 19.0805 90.000 108.083 90.000 0.032 499.876 0.52 20 3 14.6728 3.2139 10.6666 90.000 96.395 90.000 0.031 1842.771 1.93 20 3 14.6735 11.8478 10.6664 90.000 96.402 90.000 0.084 1987.485 2.08 19 3 10.6868 12.7556 14.6994 90.000 97.311 90.000 0.120 1716.779 1.80 19 2 14.7338 8.7893 13.3974 90.000 98.303 90.000 0.033 1791.185 1.88 20 2 19.0825 5.7560 17.1559 90.000 108.095 90.000 0.121 1711.255 1.79 19 2 14.7327 8.7590 13.4010 90.000 98.289 90.000 0.036 1608.289 1.69 20 2 19.0772 5.1708 17.1496 90.000 108.070 90.000 0.144 1590.376 1.67 18 2 14.7253 6.0356 18.0721 90.000 98.047 90.000 0.041 550.784 0.58 19 2 14.6750 3.5408 10.6666 90.000 96.406 90.000 0.079 1770.801 1.86 18 2 12.3392 9.8430 15.0300 90.000 104.058 90.000 0.031 1798.658 1.88 20 2 19.0770 5.7824 17.1517 90.000 108.073 90.000 0.030 1586.245 1.66 20 2 10.6664 10.2000 14.6712 90.000 96.400 90.000 0.095 1778.341 1.86 19 2 12.5221 9.7408 14.9600 90.000 102.951 90.000 0.037 1907.817 2.00 20 2 10.6666 12.2666 14.6724 90.000 96.399 90.000 0.032 611.546 0.64 20 2 10.6666 3.9315 14.6745 90.000 96.405 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 0.074 1403.454 1.00 20 3 10.6668 9.0230 14.6738 90.000 96.421 90.000 0.076 1622.268 1.16 20 1 14.6752 10.4287 10.6664 90.000 96.399 90.000 0.074 1445.321 1.03 20 4 19.0810 4.6455 17.1528 90.000 108.085 90.000 0.082 663.753 0.47 20 6 14.6754 4.2669 10.6665 90.000 96.411 90.000 0.068 1167.905 0.83 20 2 17.1467 3.7547 19.0818 90.000 108.071 90.000 0.068 1480.040 1.05 20 6 19.0771 4.7584 17.1500 90.000 108.070 90.000 0.067 1192.530 0.85 20 1 19.0794 3.8333 17.1525 90.000 108.082 90.000 0.063 1999.771 1.42 20 3 17.1524 6.4278 19.0805 90.000 108.083 90.000 0.078 1480.394 1.05 20 3 14.6733 9.5182 10.6662 90.000 96.399 90.000 0.078 1327.271 0.95 20 1 17.1512 4.2669 19.0777 90.000 108.075 90.000 0.079 1260.211 0.90 20 4 14.6749 8.1016 10.6664 90.000 96.403 90.000 0.089 1358.800 0.97 20 2 19.0802 4.3685 17.1479 90.000 108.072 90.000 0.066 1452.131 1.03 20 2 19.0821 4.6683 17.1472 90.000 108.073 90.000 0.065 1999.802 1.42 20 4 14.6766 12.8547 10.6664 90.000 96.406 90.000 0.065 1167.888 0.83 20 3 14.6724 7.5093 10.6664 90.000 96.401 90.000 0.082 1526.381 1.09 20 1 10.6664 9.8146 14.6717 90.000 96.391 90.000 0.078 1760.951 1.25 20 3 17.1490 5.6618 19.0773 90.000 108.068 90.000 0.082 1328.625 0.95 20 1 14.6760 8.5407 10.6664 90.000 96.399 90.000 0.069 583.871 0.42 20 3 14.6707 3.7546 10.6663 90.000 96.396 90.000 0.063 1297.277 0.92 20 1 17.1522 4.1708 19.0750 90.000 108.070 90.000 0.066 1196.736 0.85 20 2 17.1523 3.8471 19.0778 90.000 108.076 90.000 0.084 1990.208 1.42 20 2 19.0799 6.3970 17.1533 90.000 108.084 90.000 0.067 1212.099 0.86 20 1 17.1511 3.8964 19.0795 90.000 108.078 90.000 =============================================================================== THE SELECTION OF THE "BEST" CELL smallest Rp ? smallest V ? highest symmetry ? etc ? DEPENDS ON YOU, EXCLUSIVELY. =============================================================================== 23-Oct-2003 10 hour 12 min 15 Sec Test on 46 lines, with Vmax = 500 A**3 no result indexing all lines : ================================================================= McMaille version 3.04 by A. Le Bail - 2002 - alb@cristal.org ================================================================= Using generic filename : 48-2476-new 23-Oct-2003 10 hour 11 min 40 Sec 48-2476 Wavelength : 1.54060 Zeropoint : -0.0100 =============================================================================== Monte Carlo cell generation =============================================================================== Width of the columnar profile shape, W = 0.3000 Max non-indexed reflections, NIND = 4 Min/Max a,b,c, V 2.000000 15.00000 8.000000 500.0000 Min/Max volumes 8.000000 500.0000 Min/Max Rp, Rmaxref 9.9999998E-03 0.1500000 0.4000000 N of MC events, N of runs 200000.0 10 WARNING - WARNING - WARNING - WARNING - WARNING EXPECTED total number of tests 2000000. EXPECTED TOTAL CPU TIME FOR A 2.4GHz: Seconds: 100.0000 Minutes: 1.666667 Hours: 2.7777778E-02 Days: 1.1574074E-03 Years: 3.1709792E-06 2-THETA d(A) Iobs W 6.057 14.5797 53.000 0.300 8.333 10.6017 32.000 0.300 9.736 9.0769 1.000 0.300 10.835 8.1589 11.000 0.300 12.128 7.2919 11.000 0.300 13.926 6.3539 13.000 0.300 15.481 5.7194 32.000 0.300 16.714 5.2999 100.000 0.300 17.139 5.1696 23.000 0.300 18.240 4.8597 23.000 0.300 19.200 4.6191 9.000 0.300 19.561 4.5345 3.000 0.300 20.927 4.2415 16.000 0.300 21.785 4.0763 9.000 0.300 23.380 3.8018 6.000 0.300 24.417 3.6426 1.000 0.300 25.128 3.5411 10.000 0.300 26.693 3.3369 8.000 0.300 28.417 3.1383 7.000 0.300 29.290 3.0467 2.000 0.300 29.549 3.0206 1.000 0.300 30.690 2.9108 3.000 0.300 30.890 2.8924 4.000 0.300 31.521 2.8360 1.000 0.300 32.051 2.7902 1.000 0.300 32.772 2.7305 2.000 0.300 33.022 2.7104 1.000 0.300 33.272 2.6906 1.000 0.300 33.714 2.6564 2.000 0.300 33.852 2.6459 1.000 0.300 34.725 2.5813 1.000 0.300 35.102 2.5544 1.000 0.300 35.916 2.4984 1.000 0.300 36.777 2.4418 4.000 0.300 37.024 2.4261 4.000 0.300 37.388 2.4033 1.000 0.300 38.059 2.3625 1.000 0.300 38.980 2.3088 1.000 0.300 39.769 2.2647 1.000 0.300 40.561 2.2223 1.000 0.300 40.991 2.2000 1.000 0.300 41.832 2.1577 1.000 0.300 42.693 2.1162 2.000 0.300 43.538 2.0771 3.000 0.300 43.945 2.0587 1.000 0.300 45.241 2.0027 2.000 0.300 Dmin = 1.982720 23-Oct-2003 10 hour 11 min 40 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 0.059 499.719 1.00 43 7 14.6722 3.2131 10.6665 90.000 96.406 90.000 0.070 441.252 0.88 44 10 10.6664 2.8374 14.6712 90.000 96.402 90.000 0.072 470.392 0.94 42 3 14.6711 3.0248 10.6665 90.000 96.404 90.000 0.073 493.716 0.99 43 1 10.6663 3.1746 14.6719 90.000 96.402 90.000 0.073 449.824 0.90 43 1 10.6663 2.8927 14.6701 90.000 96.391 90.000 0.074 462.070 0.92 42 2 10.6665 2.9712 14.6712 90.000 96.400 90.000 0.074 388.536 0.78 43 2 10.6662 2.4986 14.6702 90.000 96.390 90.000 0.074 456.399 0.91 44 2 10.6663 2.9348 14.6709 90.000 96.392 90.000 0.074 452.664 0.91 42 1 10.6663 2.9109 14.6703 90.000 96.389 90.000 0.074 455.035 0.91 43 1 10.6666 2.9261 14.6710 90.000 96.415 90.000 0.075 420.519 0.84 42 3 14.6703 2.7042 10.6662 90.000 96.391 90.000 0.075 421.561 0.84 43 1 10.6662 2.7109 14.6707 90.000 96.396 90.000 0.075 478.715 0.96 42 2 10.6665 3.0783 14.6710 90.000 96.403 90.000 0.076 481.101 0.96 44 1 10.6668 3.0934 14.6724 90.000 96.422 90.000 0.076 395.374 0.79 42 1 10.6663 2.5421 14.6728 90.000 96.399 90.000 WARNING - WARNING - WARNING : Same solution found Nsol = 7 times, you should probably reduce the test numbers... "Best" cell with smallest Rp : ------------------------------ PROGRAM *** CELREF *** (J.LAUGIER & A.FILHOL 10/78) OBSERVABLE NUMBER : 38 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 14.6722 3.2131 10.6665 90.000 96.406 90.000 RECIPROCAL CELL : 0.06858 0.31122 0.09434 90.000 83.594 90.000 VOLUME (A**3) : 499.719 NUMBER OF INDEPENDENT PARAMETERS : 5 FINAL VALUES : (STANDARD DEVIATIONS : 2nd LINE) ZERO LAMBDA A B C ALPHA BETA GAMMA 0.016 1.5406 14.6644 3.2127 10.6515 90.000 96.391 90.000 0.009 0.0000 0.0049 0.0014 0.0038 0.000 0.019 0.000 RECIPROCAL CELL : 0.06862 0.31127 0.09447 90.000 83.609 90.000 VOLUME (A**3) : 498.694 H K L TH(OBS) TH-ZERO TH(CALC) DIFF. 1 0 0 6.057 6.073 6.060 0.013 0 0 1 8.333 8.349 8.346 0.003 1 0 -1 9.736 9.752 9.758 -0.006 1 0 1 10.835 10.851 10.855 -0.004 2 0 0 12.128 12.143 12.137 0.007 2 0 -1 13.926 13.942 13.956 -0.014 2 0 1 15.481 15.496 15.500 -0.003 0 0 2 16.714 16.730 16.737 -0.008 1 0 -2 17.139 17.154 17.162 -0.008 3 0 0 18.240 18.256 18.248 0.008 3 0 -1 19.200 19.215 19.221 -0.006 2 0 -2 19.561 19.577 19.587 -0.010 3 0 1 20.927 20.943 20.936 0.007 2 0 2 21.785 21.801 21.808 -0.007 3 0 -2 23.380 23.395 23.419 -0.024 4 0 0 24.417 24.433 24.412 0.021 4 0 1 26.693 26.709 26.728 -0.019 1 1 0 28.417 28.433 28.426 0.007 2 0 3 29.290 29.306 29.302 0.004 3 0 -3 29.549 29.565 29.564 0.000 5 0 -1 30.890 30.906 30.876 0.030 1 1 -2 32.772 32.788 32.808 -0.020 4 0 -3 33.272 33.288 33.298 -0.010 1 0 -4 33.714 33.729 33.716 0.014 2 0 -4 34.725 34.740 34.725 0.015 1 0 4 35.102 35.118 35.105 0.013 5 0 2 36.777 36.793 36.792 0.001 6 0 -1 37.024 37.039 37.010 0.029 2 0 4 37.388 37.404 37.393 0.011 6 0 -2 38.980 38.995 39.011 -0.015 4 0 -4 39.769 39.785 39.777 0.008 3 0 4 40.561 40.577 40.562 0.015 3 1 -3 40.991 41.007 40.990 0.017 5 1 0 41.832 41.848 41.813 0.035 6 0 -3 42.693 42.708 42.748 -0.039 3 1 3 43.538 43.553 43.614 -0.061 5 1 -2 43.945 43.960 43.938 0.022 7 0 1 45.241 45.257 45.282 -0.025 M(20) = 40.48 F(20) = 72.90 ( 0.0089, 31) Final Rp on the .prf = 0.1543548 =============================================================================== CELL PROPOSALS sorted by increasing volume : =============================================================================== Rp Vol Vol/V1 Ind Nsol a b c alpha beta gamma 0.074 388.536 1.00 43 2 10.6662 2.4986 14.6702 90.000 96.390 90.000 0.076 395.374 1.02 42 1 10.6663 2.5421 14.6728 90.000 96.399 90.000 0.075 420.519 1.08 42 3 14.6703 2.7042 10.6662 90.000 96.391 90.000 0.075 421.561 1.09 43 1 10.6662 2.7109 14.6707 90.000 96.396 90.000 0.070 441.252 1.14 44 10 10.6664 2.8374 14.6712 90.000 96.402 90.000 0.073 449.824 1.16 43 1 10.6663 2.8927 14.6701 90.000 96.391 90.000 0.074 452.664 1.17 42 1 10.6663 2.9109 14.6703 90.000 96.389 90.000 0.074 455.035 1.17 43 1 10.6666 2.9261 14.6710 90.000 96.415 90.000 0.074 456.399 1.17 44 2 10.6663 2.9348 14.6709 90.000 96.392 90.000 0.074 462.070 1.19 42 2 10.6665 2.9712 14.6712 90.000 96.400 90.000 0.072 470.392 1.21 42 3 14.6711 3.0248 10.6665 90.000 96.404 90.000 0.075 478.715 1.23 42 2 10.6665 3.0783 14.6710 90.000 96.403 90.000 0.076 481.101 1.24 44 1 10.6668 3.0934 14.6724 90.000 96.422 90.000 0.073 493.716 1.27 43 1 10.6663 3.1746 14.6719 90.000 96.402 90.000 0.059 499.719 1.29 43 7 14.6722 3.2131 10.6665 90.000 96.406 90.000 "Best" cell with smallest volume : --------------------------------- PROGRAM *** CELREF *** (J.LAUGIER & A.FILHOL 10/78) OBSERVABLE NUMBER : 31 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 10.6662 2.4986 14.6702 90.000 96.390 90.000 RECIPROCAL CELL : 0.09434 0.40023 0.06859 90.000 83.610 90.000 VOLUME (A**3) : 388.536 NUMBER OF INDEPENDENT PARAMETERS : 5 FINAL VALUES : (STANDARD DEVIATIONS : 2nd LINE) ZERO LAMBDA A B C ALPHA BETA GAMMA -0.013 1.5406 10.6695 2.4990 14.6681 90.000 96.399 90.000 0.010 0.0000 0.0064 0.0009 0.0053 0.000 0.024 0.000 RECIPROCAL CELL : 0.09431 0.40016 0.06860 90.000 83.601 90.000 VOLUME (A**3) : 388.658 H K L TH(OBS) TH-ZERO TH(CALC) DIFF. 0 0 1 6.073 6.060 6.058 0.002 1 0 0 8.349 8.336 8.332 0.004 1 0 -1 9.752 9.739 9.745 -0.006 1 0 1 10.851 10.838 10.843 -0.005 0 0 2 12.143 12.131 12.134 -0.003 1 0 -2 13.942 13.929 13.945 -0.016 1 0 2 15.496 15.483 15.489 -0.006 2 0 0 16.730 16.717 16.709 0.008 2 0 -1 17.154 17.141 17.135 0.007 0 0 3 18.256 18.243 18.244 0.000 1 0 -3 19.215 19.202 19.211 -0.009 2 0 -2 19.577 19.564 19.561 0.002 1 0 3 20.943 20.930 20.926 0.004 2 0 2 21.801 21.788 21.784 0.004 2 0 -3 23.395 23.383 23.396 -0.014 0 0 4 24.433 24.420 24.406 0.014 3 0 0 25.144 25.131 25.177 -0.046 1 0 4 26.709 26.696 26.717 -0.021 3 0 2 29.306 29.293 29.263 0.030 3 0 -3 29.565 29.552 29.526 0.026 1 0 -5 30.906 30.893 30.865 0.028 3 0 -4 33.288 33.275 33.262 0.014 0 1 0 35.932 35.919 35.907 0.012 2 0 5 36.793 36.780 36.771 0.009 1 0 -6 37.039 37.027 36.999 0.028 0 1 2 38.074 38.062 38.035 0.026 2 0 -6 38.995 38.983 38.990 -0.008 0 1 3 40.577 40.564 40.562 0.002 1 1 -3 41.007 40.994 41.037 -0.043 3 0 -6 42.708 42.696 42.715 -0.019 1 0 7 45.257 45.244 45.268 -0.024 M(20) = 30.96 F(20) = 65.44 ( 0.0113, 27) =============================================================================== CELL PROPOSALS most frequently found : =============================================================================== Rp Vol Vol/V1 Ind Nsol a b c alpha beta gamma 0.070 441.252 1.00 44 10 10.6664 2.8374 14.6712 90.000 96.402 90.000 0.059 499.719 1.13 43 7 14.6722 3.2131 10.6665 90.000 96.406 90.000 0.072 470.392 1.07 42 3 14.6711 3.0248 10.6665 90.000 96.404 90.000 0.075 420.519 0.95 42 3 14.6703 2.7042 10.6662 90.000 96.391 90.000 0.075 478.715 1.08 42 2 10.6665 3.0783 14.6710 90.000 96.403 90.000 0.074 462.070 1.05 42 2 10.6665 2.9712 14.6712 90.000 96.400 90.000 0.074 456.399 1.03 44 2 10.6663 2.9348 14.6709 90.000 96.392 90.000 0.074 388.536 0.88 43 2 10.6662 2.4986 14.6702 90.000 96.390 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 =============================================================================== THE SELECTION OF THE "BEST" CELL smallest Rp ? smallest V ? highest symmetry ? etc ? DEPENDS ON YOU, EXCLUSIVELY. =============================================================================== 23-Oct-2003 10 hour 13 min 55 Sec Test in the range 500 < V < 1000 Still difficult to make a choice for the b axis... ================================================================= McMaille version 3.04 by A. Le Bail - 2002 - alb@cristal.org ================================================================= Using generic filename : 48-2476-new2 23-Oct-2003 10 hour 15 min 53 Sec 48-2476 Wavelength : 1.54060 Zeropoint : -0.0100 =============================================================================== Monte Carlo cell generation =============================================================================== Width of the columnar profile shape, W = 0.3000 Max non-indexed reflections, NIND = 4 Min/Max a,b,c, V 2.000000 15.00000 500.0000 1000.000 Min/Max volumes 500.0000 1000.000 Min/Max Rp, Rmaxref 9.9999998E-03 0.1500000 0.4000000 N of MC events, N of runs 200000.0 10 WARNING - WARNING - WARNING - WARNING - WARNING EXPECTED total number of tests 2000000. EXPECTED TOTAL CPU TIME FOR A 2.4GHz: Seconds: 100.0000 Minutes: 1.666667 Hours: 2.7777778E-02 Days: 1.1574074E-03 Years: 3.1709792E-06 2-THETA d(A) Iobs W 6.057 14.5797 53.000 0.300 8.333 10.6017 32.000 0.300 9.736 9.0769 1.000 0.300 10.835 8.1589 11.000 0.300 12.128 7.2919 11.000 0.300 13.926 6.3539 13.000 0.300 15.481 5.7194 32.000 0.300 16.714 5.2999 100.000 0.300 17.139 5.1696 23.000 0.300 18.240 4.8597 23.000 0.300 19.200 4.6191 9.000 0.300 19.561 4.5345 3.000 0.300 20.927 4.2415 16.000 0.300 21.785 4.0763 9.000 0.300 23.380 3.8018 6.000 0.300 24.417 3.6426 1.000 0.300 25.128 3.5411 10.000 0.300 26.693 3.3369 8.000 0.300 28.417 3.1383 7.000 0.300 29.290 3.0467 2.000 0.300 29.549 3.0206 1.000 0.300 30.690 2.9108 3.000 0.300 30.890 2.8924 4.000 0.300 31.521 2.8360 1.000 0.300 32.051 2.7902 1.000 0.300 32.772 2.7305 2.000 0.300 33.022 2.7104 1.000 0.300 33.272 2.6906 1.000 0.300 33.714 2.6564 2.000 0.300 33.852 2.6459 1.000 0.300 34.725 2.5813 1.000 0.300 35.102 2.5544 1.000 0.300 35.916 2.4984 1.000 0.300 36.777 2.4418 4.000 0.300 37.024 2.4261 4.000 0.300 37.388 2.4033 1.000 0.300 38.059 2.3625 1.000 0.300 38.980 2.3088 1.000 0.300 39.769 2.2647 1.000 0.300 40.561 2.2223 1.000 0.300 40.991 2.2000 1.000 0.300 41.832 2.1577 1.000 0.300 42.693 2.1162 2.000 0.300 43.538 2.0771 3.000 0.300 43.945 2.0587 1.000 0.300 45.241 2.0027 2.000 0.300 Dmin = 1.982720 23-Oct-2003 10 hour 15 min 53 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 0.051 584.219 1.00 43 1 10.6668 3.7567 14.6714 90.000 96.424 90.000 0.054 958.133 1.64 44 2 10.6664 6.1609 14.6716 90.000 96.404 90.000 0.054 765.487 1.31 45 5 10.6669 4.9220 14.6722 90.000 96.426 90.000 0.056 663.739 1.14 42 2 14.6710 4.2681 10.6664 90.000 96.402 90.000 0.057 639.101 1.09 42 2 14.6719 4.1095 10.6661 90.000 96.393 90.000 0.058 882.325 1.51 45 10 10.6661 5.6737 14.6710 90.000 96.390 90.000 0.058 676.897 1.16 44 1 10.6663 4.3524 14.6721 90.000 96.396 90.000 0.058 867.839 1.49 44 2 14.6718 5.5803 10.6667 90.000 96.416 90.000 0.060 967.008 1.66 45 1 14.6720 6.2178 10.6670 90.000 96.427 90.000 0.060 858.328 1.47 42 1 14.6710 5.5193 10.6668 90.000 96.414 90.000 0.060 976.259 1.67 43 5 10.6665 6.2771 14.6725 90.000 96.405 90.000 0.060 803.998 1.38 45 4 14.6721 5.1696 10.6669 90.000 96.421 90.000 0.061 540.905 0.93 43 2 14.6711 3.4782 10.6664 90.000 96.398 90.000 0.062 969.149 1.66 45 1 10.6665 6.2311 14.6731 90.000 96.405 90.000 0.062 949.680 1.63 44 1 14.6711 6.1067 10.6664 90.000 96.398 90.000 0.062 756.083 1.29 45 2 14.6715 4.8618 10.6665 90.000 96.407 90.000 0.062 740.131 1.27 43 1 10.6662 4.7592 14.6719 90.000 96.404 90.000 0.063 988.179 1.69 43 4 14.6725 6.3538 10.6664 90.000 96.402 90.000 0.063 979.171 1.68 43 2 14.6729 6.2955 10.6666 90.000 96.397 90.000 0.064 561.313 0.96 42 1 14.6709 3.6095 10.6664 90.000 96.398 90.000 0.064 871.960 1.49 42 2 10.6665 5.6069 14.6714 90.000 96.402 90.000 0.065 701.991 1.20 43 2 10.6667 4.5141 14.6710 90.000 96.416 90.000 0.065 904.393 1.55 43 3 14.6716 5.8155 10.6667 90.000 96.421 90.000 0.065 941.726 1.61 45 3 10.6666 6.0526 14.6785 90.000 96.413 90.000 0.069 840.871 1.44 43 1 10.6666 5.4071 14.6713 90.000 96.412 90.000 0.069 899.703 1.54 43 2 14.6714 5.7852 10.6666 90.000 96.397 90.000 0.069 783.375 1.34 43 2 10.6664 5.0359 14.6753 90.000 96.402 90.000 0.070 889.517 1.52 42 1 10.6668 5.7192 14.6726 90.000 96.411 90.000 0.071 786.364 1.35 44 2 14.6713 5.0565 10.6664 90.000 96.397 90.000 0.072 826.134 1.41 42 1 10.6666 5.3122 14.6714 90.000 96.405 90.000 0.072 692.911 1.19 43 1 10.6666 4.4555 14.6714 90.000 96.406 90.000 0.072 718.308 1.23 44 1 10.6667 4.6187 14.6717 90.000 96.404 90.000 0.073 933.621 1.60 42 1 10.6665 6.0032 14.6720 90.000 96.408 90.000 0.074 388.603 0.67 44 1 10.6662 2.4990 14.6700 90.000 96.383 90.000 0.075 574.520 0.98 43 1 10.6664 3.6945 14.6707 90.000 96.403 90.000 0.075 573.107 0.98 42 1 14.6704 3.6853 10.6667 90.000 96.395 90.000 0.076 893.332 1.53 42 1 14.6726 5.7437 10.6668 90.000 96.408 90.000 0.077 895.362 1.53 43 2 10.6666 5.7556 14.6758 90.000 96.408 90.000 "Best" cell with smallest Rp : ------------------------------ PROGRAM *** CELREF *** (J.LAUGIER & A.FILHOL 10/78) OBSERVABLE NUMBER : 37 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 10.6668 3.7567 14.6714 90.000 96.424 90.000 RECIPROCAL CELL : 0.09434 0.26619 0.06859 90.000 83.576 90.000 VOLUME (A**3) : 584.219 NUMBER OF INDEPENDENT PARAMETERS : 5 FINAL VALUES : (STANDARD DEVIATIONS : 2nd LINE) ZERO LAMBDA A B C ALPHA BETA GAMMA 0.012 1.5406 10.6524 3.7542 14.6687 90.000 96.435 90.000 0.007 0.0000 0.0032 0.0015 0.0043 0.000 0.015 0.000 RECIPROCAL CELL : 0.09447 0.26637 0.06860 90.000 83.565 90.000 VOLUME (A**3) : 582.914 H K L TH(OBS) TH-ZERO TH(CALC) DIFF. 0 0 1 6.057 6.069 6.059 0.011 1 0 0 8.333 8.345 8.346 -0.001 1 0 -1 9.736 9.748 9.753 -0.005 1 0 1 10.835 10.847 10.857 -0.010 0 0 2 12.128 12.140 12.134 0.006 1 0 -2 13.926 13.938 13.948 -0.010 1 0 2 15.481 15.493 15.502 -0.010 2 0 0 16.714 16.726 16.737 -0.011 2 0 -1 17.139 17.151 17.157 -0.007 0 0 3 18.240 18.252 18.244 0.008 1 0 -3 19.200 19.212 19.211 0.000 2 0 -2 19.561 19.573 19.578 -0.004 1 0 3 20.927 20.939 20.938 0.001 2 0 2 21.785 21.797 21.814 -0.016 2 0 -3 23.380 23.392 23.406 -0.015 0 0 4 24.417 24.429 24.407 0.022 1 1 0 25.128 25.140 25.149 -0.009 0 1 2 26.693 26.705 26.689 0.016 1 1 2 28.417 28.429 28.428 0.001 3 0 2 29.290 29.302 29.309 -0.007 3 0 -3 29.549 29.561 29.550 0.011 1 1 -3 30.690 30.702 30.671 0.031 2 1 -2 30.890 30.902 30.909 -0.006 1 0 5 32.772 32.784 32.738 0.046 3 0 -4 33.272 33.284 33.280 0.004 4 0 -1 33.714 33.726 33.711 0.015 4 0 1 35.102 35.114 35.109 0.005 3 1 1 35.916 35.928 35.931 -0.003 2 0 5 36.777 36.789 36.797 -0.008 2 1 -4 37.024 37.036 37.074 -0.038 4 0 2 37.388 37.400 37.401 -0.001 2 0 -6 38.980 38.992 38.991 0.001 4 0 -4 39.769 39.781 39.758 0.023 4 0 3 40.561 40.573 40.572 0.001 3 1 3 40.991 41.003 41.001 0.002 3 0 -6 42.693 42.705 42.724 -0.019 1 0 7 45.241 45.253 45.279 -0.026 M(20) = 37.44 F(20) = 67.26 ( 0.0085, 35) Final Rp on the .prf = 0.1396369 =============================================================================== CELL PROPOSALS sorted by increasing volume : =============================================================================== Rp Vol Vol/V1 Ind Nsol a b c alpha beta gamma 0.074 388.603 1.00 44 1 10.6662 2.4990 14.6700 90.000 96.383 90.000 0.061 540.905 1.39 43 2 14.6711 3.4782 10.6664 90.000 96.398 90.000 0.064 561.313 1.44 42 1 14.6709 3.6095 10.6664 90.000 96.398 90.000 0.075 573.107 1.47 42 1 14.6704 3.6853 10.6667 90.000 96.395 90.000 0.075 574.520 1.48 43 1 10.6664 3.6945 14.6707 90.000 96.403 90.000 0.051 584.219 1.50 43 1 10.6668 3.7567 14.6714 90.000 96.424 90.000 0.057 639.101 1.64 42 2 14.6719 4.1095 10.6661 90.000 96.393 90.000 0.056 663.739 1.71 42 2 14.6710 4.2681 10.6664 90.000 96.402 90.000 0.058 676.897 1.74 44 1 10.6663 4.3524 14.6721 90.000 96.396 90.000 0.072 692.911 1.78 43 1 10.6666 4.4555 14.6714 90.000 96.406 90.000 0.065 701.991 1.81 43 2 10.6667 4.5141 14.6710 90.000 96.416 90.000 0.072 718.308 1.85 44 1 10.6667 4.6187 14.6717 90.000 96.404 90.000 0.062 740.131 1.90 43 1 10.6662 4.7592 14.6719 90.000 96.404 90.000 0.062 756.083 1.95 45 2 14.6715 4.8618 10.6665 90.000 96.407 90.000 0.054 765.487 1.97 45 5 10.6669 4.9220 14.6722 90.000 96.426 90.000 0.069 783.375 2.02 43 2 10.6664 5.0359 14.6753 90.000 96.402 90.000 0.071 786.364 2.02 44 2 14.6713 5.0565 10.6664 90.000 96.397 90.000 0.060 803.998 2.07 45 4 14.6721 5.1696 10.6669 90.000 96.421 90.000 0.072 826.134 2.13 42 1 10.6666 5.3122 14.6714 90.000 96.405 90.000 0.069 840.871 2.16 43 1 10.6666 5.4071 14.6713 90.000 96.412 90.000 0.060 858.328 2.21 42 1 14.6710 5.5193 10.6668 90.000 96.414 90.000 0.058 867.839 2.23 44 2 14.6718 5.5803 10.6667 90.000 96.416 90.000 0.064 871.960 2.24 42 2 10.6665 5.6069 14.6714 90.000 96.402 90.000 0.058 882.325 2.27 45 10 10.6661 5.6737 14.6710 90.000 96.390 90.000 0.070 889.517 2.29 42 1 10.6668 5.7192 14.6726 90.000 96.411 90.000 0.076 893.332 2.30 42 1 14.6726 5.7437 10.6668 90.000 96.408 90.000 0.077 895.362 2.30 43 2 10.6666 5.7556 14.6758 90.000 96.408 90.000 0.069 899.703 2.32 43 2 14.6714 5.7852 10.6666 90.000 96.397 90.000 0.065 904.393 2.33 43 3 14.6716 5.8155 10.6667 90.000 96.421 90.000 0.073 933.621 2.40 42 1 10.6665 6.0032 14.6720 90.000 96.408 90.000 0.065 941.726 2.42 45 3 10.6666 6.0526 14.6785 90.000 96.413 90.000 0.062 949.680 2.44 44 1 14.6711 6.1067 10.6664 90.000 96.398 90.000 0.054 958.133 2.47 44 2 10.6664 6.1609 14.6716 90.000 96.404 90.000 0.060 967.008 2.49 45 1 14.6720 6.2178 10.6670 90.000 96.427 90.000 0.062 969.149 2.49 45 1 10.6665 6.2311 14.6731 90.000 96.405 90.000 0.060 976.259 2.51 43 5 10.6665 6.2771 14.6725 90.000 96.405 90.000 0.063 979.171 2.52 43 2 14.6729 6.2955 10.6666 90.000 96.397 90.000 0.063 988.179 2.54 43 4 14.6725 6.3538 10.6664 90.000 96.402 90.000 "Best" cell with smallest volume : --------------------------------- PROGRAM *** CELREF *** (J.LAUGIER & A.FILHOL 10/78) OBSERVABLE NUMBER : 32 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 10.6662 2.4990 14.6700 90.000 96.383 90.000 RECIPROCAL CELL : 0.09434 0.40016 0.06859 90.000 83.617 90.000 VOLUME (A**3) : 388.603 NUMBER OF INDEPENDENT PARAMETERS : 5 FINAL VALUES : (STANDARD DEVIATIONS : 2nd LINE) ZERO LAMBDA A B C ALPHA BETA GAMMA -0.004 1.5406 10.6642 2.4987 14.6664 90.000 96.388 90.000 0.010 0.0000 0.0062 0.0010 0.0055 0.000 0.024 0.000 RECIPROCAL CELL : 0.09436 0.40021 0.06861 90.000 83.612 90.000 VOLUME (A**3) : 388.382 H K L TH(OBS) TH-ZERO TH(CALC) DIFF. 0 0 1 6.069 6.065 6.059 0.006 1 0 0 8.345 8.341 8.336 0.005 1 0 -1 9.748 9.744 9.749 -0.005 1 0 1 10.847 10.843 10.845 -0.003 0 0 2 12.140 12.136 12.135 0.001 1 0 -2 13.938 13.934 13.949 -0.015 1 0 2 15.493 15.488 15.491 -0.003 2 0 0 16.726 16.722 16.717 0.005 2 0 -1 17.151 17.146 17.143 0.003 0 0 3 18.252 18.248 18.245 0.003 1 0 -3 19.212 19.207 19.216 -0.008 2 0 -2 19.573 19.569 19.570 -0.002 1 0 3 20.939 20.935 20.928 0.007 2 0 2 21.797 21.793 21.789 0.003 2 0 -3 23.392 23.387 23.405 -0.018 0 0 4 24.429 24.425 24.409 0.016 3 0 0 25.140 25.136 25.189 -0.053 1 0 4 26.705 26.701 26.720 -0.019 3 0 2 29.302 29.298 29.272 0.025 3 0 -3 29.561 29.557 29.539 0.017 1 0 -5 30.902 30.898 30.871 0.027 3 0 -4 33.284 33.280 33.275 0.005 0 1 0 35.928 35.924 35.911 0.012 2 0 5 36.789 36.785 36.776 0.009 1 0 -6 37.036 37.031 37.004 0.027 0 1 2 38.071 38.066 38.040 0.027 2 0 -6 38.992 38.987 39.000 -0.012 4 0 -4 39.781 39.777 39.743 0.034 0 1 3 40.573 40.569 40.567 0.002 1 1 -3 41.003 40.999 41.043 -0.045 3 0 -6 42.705 42.701 42.728 -0.028 1 0 7 45.253 45.249 45.272 -0.023 M(20) = 32.58 F(20) = 68.24 ( 0.0109, 27) =============================================================================== CELL PROPOSALS most frequently found : =============================================================================== Rp Vol Vol/V1 Ind Nsol a b c alpha beta gamma 0.058 882.325 1.00 45 10 10.6661 5.6737 14.6710 90.000 96.390 90.000 0.060 976.259 1.11 43 5 10.6665 6.2771 14.6725 90.000 96.405 90.000 0.054 765.487 0.87 45 5 10.6669 4.9220 14.6722 90.000 96.426 90.000 0.060 803.998 0.91 45 4 14.6721 5.1696 10.6669 90.000 96.421 90.000 0.063 988.179 1.12 43 4 14.6725 6.3538 10.6664 90.000 96.402 90.000 0.065 904.393 1.03 43 3 14.6716 5.8155 10.6667 90.000 96.421 90.000 0.065 941.726 1.07 45 3 10.6666 6.0526 14.6785 90.000 96.413 90.000 0.062 756.083 0.86 45 2 14.6715 4.8618 10.6665 90.000 96.407 90.000 0.063 979.171 1.11 43 2 14.6729 6.2955 10.6666 90.000 96.397 90.000 0.069 899.703 1.02 43 2 14.6714 5.7852 10.6666 90.000 96.397 90.000 0.054 958.133 1.09 44 2 10.6664 6.1609 14.6716 90.000 96.404 90.000 0.058 867.839 0.98 44 2 14.6718 5.5803 10.6667 90.000 96.416 90.000 0.069 783.375 0.89 43 2 10.6664 5.0359 14.6753 90.000 96.402 90.000 0.057 639.101 0.72 42 2 14.6719 4.1095 10.6661 90.000 96.393 90.000 0.071 786.364 0.89 44 2 14.6713 5.0565 10.6664 90.000 96.397 90.000 0.056 663.739 0.75 42 2 14.6710 4.2681 10.6664 90.000 96.402 90.000 0.064 871.960 0.99 42 2 10.6665 5.6069 14.6714 90.000 96.402 90.000 0.065 701.991 0.80 43 2 10.6667 4.5141 14.6710 90.000 96.416 90.000 0.061 540.905 0.61 43 2 14.6711 3.4782 10.6664 90.000 96.398 90.000 0.077 895.362 1.01 43 2 10.6666 5.7556 14.6758 90.000 96.408 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 =============================================================================== THE SELECTION OF THE "BEST" CELL smallest Rp ? smallest V ? highest symmetry ? etc ? DEPENDS ON YOU, EXCLUSIVELY. =============================================================================== 23-Oct-2003 10 hour 19 min 54 Sec