Operator : A. Le Bail february 2004 Program : McMaille ICDD 43-1748 Benchmark A-1 Manual mode ! Wavelength, zeropoint, Ngrid 1.541800 0.0000 0 ! Codes for symmetry 0 0 0 0 1 0 ! W, Nind 0.300 8 !Pmin, Pmax, Vmin, Vmax, Rmin, Rmax, Rmaxref 5. 20. 800. 1200. 0.02 0.25 0.50 ! Ntests, Nruns 2000000 20 ! 2-theta Intensity 6.238000 2.000000 6.712000 10.00000 9.403000 3.000000 13.17100 10.00000 13.58400 16.00000 14.48300 4.000000 14.88200 10.00000 15.49800 40.00000 16.52800 37.00000 17.43000 34.00000 18.53400 4.000000 18.92800 100.0000 19.80800 12.00000 20.14800 60.00000 20.85200 90.00000 21.85200 2.000000 22.33100 3.000000 22.53900 22.00000 23.25200 4.000000 23.68000 13.00000 ================================================================= McMaille version 3.04 by A. Le Bail - 2002 - alb@cristal.org ================================================================= Using generic filename : a-1-m 17-Feb-2004 8 hour 44 min 2 Sec ICDD 43-1748 Benchmark A-1 Wavelength : 1.54180 Zeropoint : 0.0000 =============================================================================== Monte Carlo cell generation =============================================================================== Width of the columnar profile shape, W = 0.3000 Max non-indexed reflections, NIND = 8 Min/Max a,b,c, V 5.000000 20.00000 800.0000 1200.000 Min/Max volumes 800.0000 1200.000 Min/Max Rp, Rmaxref 2.0000000E-02 0.2500000 0.5000000 N of MC events, N of runs 2000000. 20 WARNING - WARNING - WARNING - WARNING - WARNING EXPECTED total number of tests 4.0000000E+07 EXPECTED TOTAL CPU TIME FOR A 2.4GHz: Seconds: 2000.000 Minutes: 33.33333 Hours: 0.5555555 Days: 2.3148147E-02 Years: 6.3419582E-05 2-THETA d(A) Iobs W 6.238 14.1684 2.000 0.300 6.712 13.1688 10.000 0.300 9.403 9.4053 3.000 0.300 13.171 6.7218 10.000 0.300 13.584 6.5184 16.000 0.300 14.483 6.1157 4.000 0.300 14.882 5.9527 10.000 0.300 15.498 5.7174 40.000 0.300 16.528 5.3634 37.000 0.300 17.430 5.0878 34.000 0.300 18.534 4.7871 4.000 0.300 18.928 4.6884 100.000 0.300 19.808 4.4820 12.000 0.300 20.148 4.4072 60.000 0.300 20.852 4.2599 90.000 0.300 21.852 4.0672 2.000 0.300 22.331 3.9810 3.000 0.300 22.539 3.9448 22.000 0.300 23.252 3.8254 4.000 0.300 23.680 3.7572 13.000 0.300 Dmin = 3.737200 17-Feb-2004 8 hour 44 min 2 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 0.121 978.563 1.00 17 10 7.9950 9.3767 13.4527 90.000 103.998 90.000 0.121 978.587 1.00 17 6 7.9940 9.3768 13.8898 90.000 109.964 90.000 0.134 1177.237 1.20 17 2 9.6352 9.3770 13.1271 90.000 96.983 90.000 0.138 1085.579 1.11 14 2 12.1391 5.9875 14.9543 90.000 92.857 90.000 0.138 966.596 0.99 15 1 6.1994 11.9819 13.3155 90.000 102.242 90.000 0.139 1027.272 1.05 12 1 7.1091 16.3834 8.8397 90.000 93.835 90.000 0.141 1061.920 1.09 13 6 14.8167 5.9760 12.0317 90.000 94.602 90.000 0.145 1180.038 1.21 14 5 13.3005 6.2292 14.5304 90.000 101.419 90.000 0.146 1117.582 1.14 13 4 13.0736 8.1505 10.5175 90.000 94.280 90.000 0.146 1016.909 1.04 14 2 13.3384 6.5444 11.7525 90.000 97.593 90.000 0.148 1227.488 1.25 14 1 9.3561 8.1539 17.6694 90.000 114.409 90.000 0.149 1153.243 1.18 15 4 9.4387 9.3655 13.1321 90.000 96.568 90.000 0.151 1098.029 1.12 15 3 12.1528 5.9776 15.1250 90.000 92.070 90.000 0.153 1185.589 1.21 16 3 8.1650 11.9458 12.1964 90.000 94.709 90.000 0.153 1200.668 1.23 13 1 10.5291 7.1864 17.6325 90.000 115.852 90.000 0.153 1179.406 1.21 16 5 10.8020 9.5483 13.0880 90.000 119.110 90.000 0.155 1178.272 1.20 16 4 6.4017 19.6285 10.0671 90.000 111.338 90.000 0.159 1124.071 1.15 15 2 9.6055 19.6145 6.1117 90.000 102.528 90.000 0.160 1100.718 1.12 15 1 15.1612 5.9687 12.1715 90.000 92.064 90.000 0.160 913.469 0.93 13 1 17.0438 5.7158 10.2169 90.000 113.399 90.000 0.161 1219.930 1.25 13 1 18.9932 10.1754 6.3930 90.000 99.115 90.000 0.162 1178.985 1.20 15 1 10.0802 19.5772 6.4226 90.000 111.533 90.000 0.162 1192.980 1.22 13 1 14.3492 16.3412 5.7386 90.000 117.554 90.000 0.162 1221.989 1.25 14 2 7.0441 9.6858 18.8400 90.000 108.074 90.000 0.162 1108.891 1.13 13 1 17.0432 11.4356 5.6907 90.000 91.149 90.000 0.162 1122.932 1.15 13 3 8.4595 8.8894 15.9161 90.000 110.246 90.000 0.162 1023.862 1.05 14 2 9.4640 6.0326 18.0776 90.000 97.244 90.000 0.163 1148.752 1.17 14 5 11.4212 18.7538 6.0197 90.000 117.008 90.000 0.163 1148.970 1.17 14 2 6.0204 18.7552 10.2099 90.000 94.693 90.000 0.163 1055.160 1.08 13 5 7.5684 14.0117 10.2190 90.000 103.174 90.000 0.164 1123.650 1.15 13 2 15.2182 8.8897 8.4665 90.000 101.180 90.000 0.164 975.324 1.00 14 2 6.7173 11.9561 12.5110 90.000 103.912 90.000 0.164 1094.173 1.12 14 1 13.6556 6.0867 14.0660 90.000 110.628 90.000 0.165 975.152 1.00 14 2 12.5274 12.1086 6.7168 90.000 106.844 90.000 0.165 1136.379 1.16 12 2 13.2290 6.7216 13.3919 90.000 107.391 90.000 0.165 1124.253 1.15 13 1 10.4906 18.7540 5.8912 90.000 104.072 90.000 0.166 1187.704 1.21 14 1 9.9762 6.9870 17.0815 90.000 94.032 90.000 0.166 1182.907 1.21 12 1 13.2461 5.2059 17.1861 90.000 93.508 90.000 0.167 1181.259 1.21 15 1 12.8292 14.1223 6.6703 90.000 102.189 90.000 0.167 1109.588 1.13 13 1 5.6903 11.4429 17.8607 90.000 107.428 90.000 0.167 1181.309 1.21 15 3 6.6707 14.1227 13.1507 90.000 107.538 90.000 0.168 1077.302 1.10 14 1 14.9031 5.9862 12.0983 90.000 93.499 90.000 0.168 1050.569 1.07 14 6 10.4760 7.4590 13.5702 90.000 97.804 90.000 0.168 1123.369 1.15 14 1 6.1239 19.5634 10.2058 90.000 113.254 90.000 0.168 1023.144 1.05 13 1 14.7517 6.0687 11.4620 90.000 94.360 90.000 0.168 1108.612 1.13 15 2 15.2690 5.9627 12.1826 90.000 91.787 90.000 0.168 1113.024 1.14 13 2 6.7837 8.7487 19.4597 90.000 105.477 90.000 0.169 1123.187 1.15 14 2 6.1246 19.5576 9.6085 90.000 102.607 90.000 0.169 1112.895 1.14 13 1 6.7826 8.7485 18.8227 90.000 94.856 90.000 0.169 1203.510 1.23 13 1 10.1420 6.9186 19.4669 90.000 118.228 90.000 0.170 1177.718 1.20 14 6 8.2259 14.0711 10.1834 90.000 92.343 90.000 0.170 1178.086 1.20 16 1 6.3876 19.6688 10.0579 90.000 111.205 90.000 0.170 1199.616 1.23 12 1 6.5241 19.6095 10.2497 90.000 113.818 90.000 0.170 1147.883 1.17 12 1 6.1474 16.7214 11.2577 90.000 97.284 90.000 0.171 1030.093 1.05 14 4 19.3557 6.0554 9.4625 90.000 111.754 90.000 0.171 1183.510 1.21 14 3 14.1359 7.3228 11.4400 90.000 91.956 90.000 0.171 987.274 1.01 15 2 11.9451 8.8143 10.7562 90.000 119.335 90.000 0.171 1079.372 1.10 14 1 16.2707 5.8002 13.2307 90.000 120.181 90.000 0.171 1079.729 1.10 14 1 13.2346 5.8005 14.9404 90.000 109.712 90.000 0.171 1029.898 1.05 14 1 18.1188 6.0553 9.4628 90.000 97.258 90.000 0.172 1097.918 1.12 13 1 13.3177 5.8617 14.1672 90.000 96.912 90.000 0.172 1206.085 1.23 13 1 17.6673 6.5422 10.7484 90.000 103.874 90.000 0.172 1203.278 1.23 13 1 17.1370 6.9267 10.1521 90.000 93.130 90.000 0.172 1148.088 1.17 12 2 12.1277 16.7175 6.1473 90.000 112.903 90.000 0.172 1148.038 1.17 15 1 6.2490 19.5913 9.9614 90.000 109.715 90.000 0.173 987.404 1.01 15 2 11.5121 8.8139 10.7559 90.000 115.211 90.000 0.173 867.631 0.89 14 2 12.0622 5.0919 14.1802 90.000 94.998 90.000 0.173 1052.948 1.08 13 1 10.1570 9.6690 12.0909 90.000 117.533 90.000 0.173 1052.979 1.08 13 2 10.1568 9.6695 11.6543 90.000 113.078 90.000 0.173 1198.626 1.22 13 1 13.0296 15.7831 6.6425 90.000 118.663 90.000 0.173 1082.027 1.11 12 1 6.1582 16.3807 11.5526 90.000 111.801 90.000 0.173 1045.358 1.07 14 1 8.5265 9.3761 13.0865 90.000 92.291 90.000 0.174 1198.176 1.22 14 1 13.2252 5.6974 18.3737 90.000 120.065 90.000 0.174 1000.294 1.02 14 3 12.4423 11.9619 6.8895 90.000 102.702 90.000 0.174 1132.048 1.16 12 2 18.1136 6.8736 9.6022 90.000 108.755 90.000 0.174 1020.725 1.04 12 2 13.2896 5.4607 14.3823 90.000 102.051 90.000 0.174 1199.357 1.23 14 1 11.3828 16.6600 6.3459 90.000 94.713 90.000 0.174 1000.505 1.02 14 3 12.8315 11.9609 6.8908 90.000 108.909 90.000 0.174 1148.694 1.17 14 1 12.0383 9.3772 11.4218 90.000 117.012 90.000 0.175 1138.547 1.16 17 2 12.2099 6.9363 15.2045 90.000 117.851 90.000 0.175 1148.550 1.17 14 2 12.2653 9.3771 11.4225 90.000 119.041 90.000 0.175 1138.116 1.16 17 4 12.2140 6.9347 14.3753 90.000 110.817 90.000 0.176 1217.257 1.24 14 1 12.3285 5.6345 17.8761 90.000 101.401 90.000 0.176 1196.704 1.22 14 1 12.5764 16.6221 6.3396 90.000 115.446 90.000 0.177 1136.948 1.16 12 1 14.3341 6.2590 12.8775 90.000 100.233 90.000 0.177 1174.720 1.20 12 3 17.6605 5.8172 12.5334 90.000 114.172 90.000 0.177 1090.382 1.11 13 1 6.1820 15.4202 11.4431 90.000 91.680 90.000 0.177 992.560 1.01 12 1 11.9046 7.7904 10.7662 90.000 96.241 90.000 0.177 944.918 0.97 12 1 14.0837 7.3519 9.1381 90.000 92.940 90.000 0.177 1090.396 1.11 12 1 6.1836 15.4210 12.8432 90.000 117.083 90.000 0.178 1113.523 1.14 13 4 6.0200 19.5371 10.6651 90.000 117.413 90.000 0.179 1099.884 1.12 12 3 13.3048 11.7358 7.0887 90.000 96.426 90.000 0.179 1024.154 1.05 14 2 13.5052 8.9009 8.5514 90.000 94.923 90.000 0.179 1113.239 1.14 13 2 9.5331 19.5326 6.0197 90.000 96.706 90.000 0.179 1042.070 1.06 12 1 5.5633 16.3827 11.8784 90.000 105.733 90.000 0.180 1113.907 1.14 14 3 11.9647 16.1867 6.5488 90.000 118.566 90.000 0.180 1124.105 1.15 13 1 8.4917 8.8915 15.8712 90.000 110.274 90.000 0.181 1134.098 1.16 12 1 13.0154 5.0808 17.9702 90.000 107.377 90.000 0.181 964.963 0.99 14 1 9.3298 7.3536 14.0772 90.000 92.377 90.000 0.181 804.370 0.82 15 1 6.5768 9.3761 14.2495 90.000 113.734 90.000 0.181 1088.091 1.11 14 1 6.2030 16.3539 10.8623 90.000 99.084 90.000 0.181 1088.288 1.11 14 2 6.2019 16.3586 11.6277 90.000 112.702 90.000 0.182 1193.533 1.22 12 1 19.2742 6.0855 11.5096 90.000 117.859 90.000 0.182 1188.087 1.21 15 2 14.3032 7.2602 11.4456 90.000 91.604 90.000 0.182 1160.927 1.19 12 3 14.6601 6.9361 11.5191 90.000 97.635 90.000 0.182 1156.521 1.18 13 3 5.7431 10.8736 18.6027 90.000 95.415 90.000 0.183 1192.158 1.22 15 1 15.3406 7.5143 10.3599 90.000 93.376 90.000 0.183 1148.477 1.17 12 1 12.9551 6.2440 14.3925 90.000 99.436 90.000 0.183 1156.456 1.18 13 1 5.7428 10.8735 19.9807 90.000 112.044 90.000 0.183 1182.753 1.21 13 2 15.7916 5.7155 13.2509 90.000 98.532 90.000 0.183 1182.167 1.21 13 2 6.5205 19.6991 10.0939 90.000 114.246 90.000 0.183 1099.128 1.12 15 3 9.3937 6.5365 17.9331 90.000 93.457 90.000 0.183 1099.265 1.12 15 3 9.3936 6.5375 19.7362 90.000 114.909 90.000 0.184 1156.100 1.18 13 1 16.1871 5.4270 14.1044 90.000 111.082 90.000 0.184 993.451 1.02 12 3 5.7310 9.6509 19.1914 90.000 110.621 90.000 0.184 1092.361 1.12 15 1 14.1960 7.3701 10.5374 90.000 97.771 90.000 0.184 994.129 1.02 12 1 17.9557 9.6835 5.7268 90.000 93.261 90.000 0.184 968.266 0.99 14 1 14.1339 7.3108 9.3750 90.000 91.741 90.000 0.185 1114.276 1.14 14 8 12.8390 8.0919 11.9692 90.000 116.353 90.000 0.185 1114.248 1.14 14 2 11.9696 8.0914 13.1027 90.000 118.593 90.000 0.185 1204.776 1.23 12 1 12.2317 6.1216 16.2234 90.000 97.352 90.000 0.185 1044.710 1.07 16 2 14.3129 6.3685 12.2014 90.000 110.061 90.000 0.185 1102.187 1.13 12 2 12.2277 6.0010 15.5188 90.000 104.555 90.000 0.185 1044.823 1.07 16 1 15.2946 6.3684 12.2029 90.000 118.473 90.000 0.186 1156.193 1.18 14 2 12.8824 10.1757 9.9362 90.000 117.419 90.000 0.186 1013.828 1.04 14 1 12.0021 16.3293 5.4214 90.000 107.414 90.000 0.186 1102.001 1.13 12 2 17.1702 6.0018 12.2265 90.000 119.000 90.000 0.186 1009.135 1.03 12 2 8.5227 6.9033 18.9483 90.000 115.149 90.000 0.186 1202.924 1.23 15 2 13.1967 7.7250 11.9434 90.000 98.894 90.000 0.187 1184.088 1.21 14 1 13.2932 6.3329 14.1418 90.000 95.959 90.000 0.187 1071.896 1.10 12 1 16.1450 5.2598 12.6635 90.000 94.614 90.000 0.187 1097.947 1.12 12 1 18.8216 10.1754 5.7517 90.000 94.638 90.000 0.187 1169.503 1.20 14 1 13.2358 6.3219 14.8643 90.000 109.901 90.000 0.188 1186.858 1.21 14 1 17.2316 5.2824 13.0522 90.000 92.584 90.000 0.188 1096.987 1.12 14 1 14.3735 5.7762 13.5023 90.000 101.885 90.000 0.188 1198.591 1.22 12 1 5.3686 12.0211 19.1157 90.000 103.697 90.000 0.188 1171.422 1.20 12 1 17.1845 7.2993 9.3755 90.000 95.064 90.000 0.188 1133.043 1.16 13 2 8.5488 8.9440 15.8052 90.000 110.351 90.000 0.188 984.977 1.01 14 1 13.3486 6.6512 11.2007 90.000 97.911 90.000 0.189 1222.560 1.25 15 1 12.2974 7.7418 12.8858 90.000 94.754 90.000 0.189 1085.410 1.11 14 1 13.0546 9.4328 8.8319 90.000 93.615 90.000 0.189 1229.531 1.26 13 1 9.4824 13.0724 10.0306 90.000 98.561 90.000 0.189 1034.803 1.06 13 1 15.8442 5.1400 13.2222 90.000 106.056 90.000 0.189 1196.664 1.22 12 1 5.3695 12.0206 18.5592 90.000 92.591 90.000 0.189 1022.690 1.05 13 2 8.5515 8.8728 15.3714 90.000 118.735 90.000 0.190 1003.805 1.03 12 2 10.3031 8.5201 11.5713 90.000 98.801 90.000 0.190 971.328 0.99 13 1 9.3788 7.3063 14.1788 90.000 91.347 90.000 0.190 1179.297 1.21 13 1 7.2037 11.9713 13.6950 90.000 93.102 90.000 0.190 1180.088 1.21 13 2 7.2110 11.9667 15.1342 90.000 115.362 90.000 0.191 1081.415 1.11 13 2 11.4607 5.2778 19.1404 90.000 110.921 90.000 0.191 1011.515 1.03 12 1 16.2842 10.7263 5.8537 90.000 98.395 90.000 0.191 1146.103 1.17 15 1 13.4963 11.9577 7.1273 90.000 94.859 90.000 0.191 1146.120 1.17 15 1 14.7180 11.9576 7.1284 90.000 113.995 90.000 0.191 1052.528 1.08 12 1 6.5553 10.1762 15.9438 90.000 98.269 90.000 0.192 903.040 0.92 13 1 11.5977 6.0570 13.0491 90.000 99.887 90.000 0.192 1083.830 1.11 12 1 10.3730 19.5552 6.0283 90.000 117.583 90.000 0.192 1076.230 1.10 13 1 16.5900 5.6830 11.5282 90.000 98.032 90.000 0.192 1087.311 1.11 14 2 14.1594 5.8079 13.3105 90.000 96.619 90.000 0.192 1137.632 1.16 12 1 13.2876 12.1419 7.0867 90.000 95.733 90.000 0.192 1098.263 1.12 13 2 15.5464 7.5339 9.5514 90.000 100.971 90.000 0.192 1098.350 1.12 13 2 9.5517 7.5341 16.6247 90.000 113.356 90.000 0.192 1166.855 1.19 14 3 13.1687 6.7016 13.2681 90.000 94.776 90.000 0.192 1016.439 1.04 14 1 16.2899 10.7881 5.8472 90.000 98.442 90.000 0.192 1050.085 1.07 14 1 15.2363 6.4248 12.1429 90.000 117.943 90.000 0.193 1119.543 1.14 12 1 7.4337 14.0639 12.2583 90.000 119.124 90.000 0.193 1187.540 1.21 14 1 6.3395 16.3805 12.6732 90.000 115.530 90.000 0.193 1029.945 1.05 13 2 14.8871 6.0501 11.4751 90.000 94.778 90.000 0.193 1176.059 1.20 14 3 13.2664 6.2419 15.2642 90.000 111.498 90.000 0.193 1230.862 1.26 16 1 16.9521 11.9135 6.5391 90.000 111.247 90.000 0.193 1119.433 1.14 12 3 7.4330 14.0643 10.8085 90.000 97.810 90.000 0.193 1014.404 1.04 13 1 11.5600 8.5196 11.0984 90.000 111.866 90.000 0.193 1177.028 1.20 15 1 9.5044 12.9746 10.0576 90.000 108.375 90.000 0.194 1134.335 1.16 15 1 17.2333 5.5353 11.9424 90.000 95.298 90.000 0.194 1118.540 1.14 15 3 9.3738 13.0917 9.1286 90.000 93.171 90.000 0.194 1179.900 1.21 13 1 13.0179 6.9014 13.3787 90.000 100.995 90.000 0.194 1024.953 1.05 13 1 5.7317 14.0649 13.6042 90.000 110.841 90.000 0.194 1035.283 1.06 13 1 17.1178 5.3640 12.4832 90.000 115.414 90.000 0.194 1082.246 1.11 13 1 15.2941 9.3959 8.8345 90.000 121.518 90.000 0.195 921.640 0.94 15 1 13.0723 9.3759 7.5343 90.000 93.580 90.000 0.195 1092.250 1.12 12 1 6.1631 15.4014 11.5108 90.000 91.475 90.000 0.195 1115.348 1.14 12 4 15.2606 5.7190 13.8655 90.000 112.827 90.000 0.195 1177.998 1.20 16 3 13.1410 14.0651 6.6909 90.000 107.722 90.000 0.195 1035.016 1.06 12 1 13.5906 7.2137 10.8525 90.000 103.397 90.000 0.195 1177.961 1.20 16 2 6.6923 14.0653 12.8007 90.000 102.144 90.000 0.195 821.098 0.84 13 2 13.2680 5.0797 12.2259 90.000 94.800 90.000 0.195 1013.961 1.04 13 2 11.4686 7.0094 14.2840 90.000 117.988 90.000 0.196 1020.252 1.04 13 1 19.1948 6.0366 9.4638 90.000 111.504 90.000 0.196 1158.888 1.18 13 1 14.1095 5.4158 17.2404 90.000 118.398 90.000 0.196 1062.395 1.09 13 1 14.7848 6.0095 12.0036 90.000 95.037 90.000 0.196 1143.275 1.17 12 1 9.8948 10.2151 11.9362 90.000 108.627 90.000 0.196 1095.531 1.12 13 1 14.3314 5.0141 16.5245 90.000 112.691 90.000 0.197 1142.308 1.17 13 1 8.0902 10.2818 14.6008 90.000 109.858 90.000 0.197 1142.872 1.17 12 1 12.8437 10.2108 9.8945 90.000 118.267 90.000 0.197 1124.216 1.15 15 2 9.6062 19.6208 6.0581 90.000 100.081 90.000 0.197 1019.458 1.04 12 1 8.5521 8.8143 13.5755 90.000 94.993 90.000 0.197 1220.614 1.25 16 1 12.9061 7.7137 12.3053 90.000 94.869 90.000 0.197 1146.228 1.17 14 2 14.1671 6.3014 12.9619 90.000 97.875 90.000 0.197 1080.612 1.10 13 1 8.8330 9.3777 13.0731 90.000 93.712 90.000 0.197 1160.335 1.19 12 1 14.3552 5.2958 17.1870 90.000 117.369 90.000 0.197 1113.126 1.14 13 1 5.7608 15.1189 12.8350 90.000 95.294 90.000 0.198 1217.224 1.24 12 1 17.3100 5.3473 13.2989 90.000 98.567 90.000 0.198 1095.328 1.12 12 1 17.2124 5.0763 13.4205 90.000 110.920 90.000 0.198 1150.157 1.18 14 2 5.7440 15.0252 13.3842 90.000 95.317 90.000 0.198 1016.990 1.04 15 4 13.0936 6.3306 12.3214 90.000 95.288 90.000 0.198 885.247 0.90 16 3 15.4094 9.4378 6.5476 90.000 111.619 90.000 0.198 1174.326 1.20 12 1 14.0809 7.3634 11.3392 90.000 92.759 90.000 0.198 1137.971 1.16 12 1 7.0656 12.1813 14.4046 90.000 113.382 90.000 0.198 1041.517 1.06 13 1 19.6392 5.3096 10.7953 90.000 112.298 90.000 0.198 1031.350 1.05 13 1 13.3786 14.1212 5.8240 90.000 110.389 90.000 0.198 1135.073 1.16 16 1 12.3750 6.5332 14.0425 90.000 91.173 90.000 0.198 1143.456 1.17 15 3 12.5697 9.7016 9.9171 90.000 109.001 90.000 0.198 884.823 0.90 16 3 14.3491 9.4389 6.5447 90.000 93.442 90.000 0.198 1143.494 1.17 15 2 13.2346 9.7015 9.9180 90.000 116.109 90.000 0.198 1055.997 1.08 14 1 11.9312 5.9866 14.8324 90.000 94.620 90.000 0.198 928.619 0.95 13 2 13.4928 5.7459 12.2229 90.000 101.491 90.000 0.198 1178.750 1.20 12 1 18.9015 5.4041 11.5685 90.000 94.037 90.000 0.198 1069.742 1.09 13 1 17.6515 5.2997 11.4503 90.000 92.937 90.000 0.198 1134.446 1.16 14 2 16.5811 5.0878 13.8816 90.000 104.370 90.000 0.198 1138.001 1.16 12 1 7.0622 12.1870 13.2912 90.000 95.836 90.000 0.199 1073.394 1.10 14 1 16.3442 5.0219 13.2843 90.000 100.122 90.000 0.199 1031.326 1.05 13 1 5.8235 14.1224 14.3561 90.000 119.131 90.000 0.199 1049.844 1.07 14 1 9.8903 13.0447 8.5832 90.000 108.548 90.000 0.199 1200.069 1.23 12 1 13.6802 8.1968 11.4563 90.000 110.906 90.000 0.199 926.071 0.95 14 1 12.0848 13.0180 5.9392 90.000 97.635 90.000 0.199 1164.511 1.19 13 1 11.5123 6.9226 14.7183 90.000 96.892 90.000 0.199 885.848 0.91 16 1 16.1548 9.4368 6.5421 90.000 117.352 90.000 0.199 1013.871 1.04 13 2 13.5448 6.5911 11.5288 90.000 99.913 90.000 0.199 1198.555 1.22 14 2 10.8163 7.2134 15.4893 90.000 97.359 90.000 0.199 903.559 0.92 13 1 12.2251 5.5907 13.2669 90.000 94.815 90.000 WARNING - WARNING - WARNING : Same solution found Nsol = 10 times, you should probably reduce the test numbers... "Best" cell with smallest Rp : ------------------------------ PROGRAM *** CELREF *** (J.LAUGIER & A.FILHOL 10/78) OBSERVABLE NUMBER : 12 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 7.9950 9.3767 13.4527 90.000 103.998 90.000 RECIPROCAL CELL : 0.12891 0.10665 0.07661 90.000 76.002 90.000 VOLUME (A**3) : 978.563 NUMBER OF INDEPENDENT PARAMETERS : 5 FINAL VALUES : (STANDARD DEVIATIONS : 2nd LINE) ZERO LAMBDA A B C ALPHA BETA GAMMA 0.024 1.5418 7.9851 9.3679 13.4290 90.000 104.049 90.000 0.027 0.0000 0.0122 0.0146 0.0217 0.000 0.058 0.000 RECIPROCAL CELL : 0.12909 0.10675 0.07676 90.000 75.951 90.000 VOLUME (A**3) : 974.491 H K L TH(OBS) TH-ZERO TH(CALC) DIFF. 0 1 0 9.403 9.427 9.441 -0.014 0 0 2 13.584 13.608 13.594 0.014 1 0 -2 15.498 15.522 15.503 0.019 0 1 2 16.528 16.552 16.576 -0.024 1 1 1 17.430 17.454 17.460 -0.006 0 2 0 18.928 18.952 18.946 0.006 1 0 2 19.808 19.832 19.824 0.008 0 2 1 20.148 20.172 20.145 0.027 1 0 -3 20.852 20.876 20.882 -0.006 1 2 -1 22.331 22.355 22.372 -0.017 0 1 3 22.539 22.563 22.568 -0.005 2 0 -2 23.680 23.704 23.705 -0.001 M(20) = 40.39 F(20) = 100.94 ( 0.0073, 27) Final Rp on the .prf = 0.2243069 =============================================================================== CELL PROPOSALS sorted by increasing volume : =============================================================================== Rp Vol Vol/V1 Ind Nsol a b c alpha beta gamma 0.247 591.437 1.00 15 1 14.1095 5.9772 8.1466 90.000 120.590 90.000 0.212 600.709 1.02 12 1 12.7807 5.6970 9.2209 90.000 116.526 90.000 0.238 785.000 1.33 12 1 6.4161 9.3632 13.2019 90.000 98.201 90.000 0.201 801.060 1.35 14 1 5.1861 13.0516 12.2168 90.000 104.366 90.000 0.181 804.370 1.36 15 1 6.5768 9.3761 14.2495 90.000 113.734 90.000 0.250 809.983 1.37 13 1 13.4911 5.0140 12.2173 90.000 101.452 90.000 0.208 811.522 1.37 12 1 6.5995 6.5570 19.2202 90.000 102.652 90.000 0.200 815.046 1.38 12 1 13.3171 6.5274 9.4442 90.000 96.875 90.000 0.232 815.122 1.38 12 2 19.6923 6.9152 6.1602 90.000 103.667 90.000 0.245 816.037 1.38 12 1 14.4170 9.3765 6.0668 90.000 95.720 90.000 0.195 821.098 1.39 13 2 13.2680 5.0797 12.2259 90.000 94.800 90.000 0.243 824.455 1.39 12 1 5.7865 7.7763 18.7767 90.000 102.629 90.000 0.243 824.516 1.39 12 1 19.7902 7.7757 5.7859 90.000 112.172 90.000 0.240 825.159 1.40 14 2 9.7203 9.3766 9.2016 90.000 100.297 90.000 0.209 827.491 1.40 12 1 11.3996 12.0734 6.5756 90.000 113.888 90.000 0.221 828.979 1.40 12 1 11.4455 5.4782 14.7565 90.000 116.369 90.000 0.247 834.404 1.41 13 1 13.6910 5.0965 12.0345 90.000 96.452 90.000 0.248 836.347 1.41 13 1 11.0314 6.5312 12.2884 90.000 109.154 90.000 0.240 836.915 1.42 12 1 16.4654 5.7675 9.0135 90.000 102.111 90.000 0.223 838.289 1.42 12 2 16.7262 5.3450 9.4184 90.000 95.389 90.000 0.245 838.411 1.42 13 1 11.9286 13.0395 5.4332 90.000 97.211 90.000 0.249 840.588 1.42 14 2 5.0890 12.9249 12.7835 90.000 91.373 90.000 0.223 841.674 1.42 12 1 5.7330 11.2428 14.0301 90.000 111.450 90.000 0.220 841.681 1.42 14 1 8.8209 9.3772 10.1829 90.000 92.180 90.000 0.222 842.350 1.42 13 2 9.3817 10.1750 8.8287 90.000 91.844 90.000 0.247 842.593 1.42 13 1 13.8017 13.0217 5.4046 90.000 119.835 90.000 0.233 843.155 1.43 14 1 12.9677 12.7793 5.0902 90.000 91.721 90.000 0.222 845.920 1.43 12 3 6.9148 13.0467 10.1930 90.000 113.086 90.000 0.244 846.532 1.43 15 1 12.2473 5.2345 13.2548 90.000 94.985 90.000 0.235 846.555 1.43 14 1 5.0905 12.7796 13.0197 90.000 91.820 90.000 0.236 847.407 1.43 14 1 13.9717 5.1019 12.5627 90.000 108.863 90.000 0.234 848.262 1.43 13 3 6.9338 13.0471 9.3782 90.000 91.069 90.000 0.233 848.585 1.43 15 1 13.2295 6.6505 9.6512 90.000 92.077 90.000 0.238 851.771 1.44 12 1 9.1216 6.6398 14.0873 90.000 93.324 90.000 0.218 854.503 1.44 12 1 13.3024 5.7387 11.2577 90.000 96.121 90.000 0.214 857.445 1.45 14 2 11.9757 5.0905 14.1025 90.000 94.176 90.000 0.238 861.266 1.46 12 1 6.5134 7.5005 18.5081 90.000 107.724 90.000 0.249 866.502 1.47 14 1 14.0369 5.0821 12.1754 90.000 93.952 90.000 0.173 867.631 1.47 14 2 12.0622 5.0919 14.1802 90.000 94.998 90.000 0.207 868.062 1.47 12 1 7.2437 9.3770 14.1618 90.000 115.522 90.000 0.227 869.577 1.47 12 1 11.6848 6.7579 11.9961 90.000 113.366 90.000 0.250 871.344 1.47 13 1 15.3344 5.1327 11.1165 90.000 95.208 90.000 0.246 871.561 1.47 12 1 9.3783 13.0640 7.1149 90.000 88.980 90.000 0.226 873.565 1.48 13 1 11.3865 5.4576 14.0741 90.000 92.795 90.000 0.212 875.227 1.48 13 1 14.5527 8.9999 7.3565 90.000 114.718 90.000 0.238 876.219 1.48 12 1 16.6659 5.7065 9.3371 90.000 99.342 90.000 0.238 878.622 1.49 12 1 10.5786 8.8578 10.2073 90.000 113.275 90.000 0.224 882.234 1.49 12 1 14.7611 9.3767 7.2127 90.000 117.905 90.000 0.236 884.284 1.50 12 1 12.0442 13.0842 5.7454 90.000 102.403 90.000 0.235 884.326 1.50 12 1 5.7457 13.0858 12.1785 90.000 105.033 90.000 0.198 884.823 1.50 16 3 14.3491 9.4389 6.5447 90.000 93.442 90.000 0.198 885.247 1.50 16 3 15.4094 9.4378 6.5476 90.000 111.619 90.000 0.208 885.428 1.50 13 1 9.4224 9.4229 10.0210 90.000 95.639 90.000 0.199 885.848 1.50 16 1 16.1548 9.4368 6.5421 90.000 117.352 90.000 0.243 886.396 1.50 12 1 10.1145 9.3770 9.3913 90.000 95.639 90.000 0.221 892.217 1.51 14 1 13.2709 5.5133 12.2400 90.000 94.958 90.000 0.245 896.339 1.52 12 1 13.7256 5.0272 13.9513 90.000 111.393 90.000 0.246 898.893 1.52 13 1 9.4313 9.0116 10.6382 90.000 96.181 90.000 0.239 900.248 1.52 12 2 14.1583 12.5051 5.0954 90.000 93.721 90.000 0.214 901.267 1.52 12 2 12.9809 6.0726 11.6132 90.000 100.094 90.000 0.224 901.939 1.52 12 1 14.0716 6.3406 10.7586 90.000 110.013 90.000 0.248 902.299 1.53 12 1 14.7378 5.3542 11.9815 90.000 107.376 90.000 0.249 902.371 1.53 12 1 15.9777 5.3542 11.9825 90.000 118.322 90.000 0.242 902.536 1.53 13 1 6.6773 9.4377 14.7992 90.000 104.593 90.000 0.242 902.787 1.53 13 2 14.6210 9.4411 6.6772 90.000 101.629 90.000 0.192 903.040 1.53 13 1 11.5977 6.0570 13.0491 90.000 99.887 90.000 0.199 903.559 1.53 13 1 12.2251 5.5907 13.2669 90.000 94.815 90.000 0.249 904.341 1.53 15 1 11.5803 5.9308 13.3242 90.000 98.797 90.000 0.248 904.885 1.53 13 1 13.2371 9.3768 7.2990 90.000 92.811 90.000 0.160 913.469 1.54 13 1 17.0438 5.7158 10.2169 90.000 113.399 90.000 0.207 917.265 1.55 12 1 10.9135 6.3574 14.1798 90.000 111.195 90.000 0.207 917.360 1.55 12 1 10.9147 6.3574 14.4311 90.000 113.635 90.000 0.231 919.813 1.56 13 1 10.0783 6.3398 14.4096 90.000 92.511 90.000 0.243 920.809 1.56 14 1 16.7509 9.3766 6.5549 90.000 116.572 90.000 0.203 921.510 1.56 13 1 11.9790 5.2218 14.7891 90.000 95.041 90.000 0.195 921.640 1.56 15 1 13.0723 9.3759 7.5343 90.000 93.580 90.000 0.249 923.907 1.56 14 1 12.5831 6.5361 11.5152 90.000 102.695 90.000 0.199 926.071 1.57 14 1 12.0848 13.0180 5.9392 90.000 97.635 90.000 0.238 928.279 1.57 12 1 8.6456 7.7025 15.2730 90.000 114.119 90.000 0.198 928.619 1.57 13 2 13.4928 5.7459 12.2229 90.000 101.491 90.000 0.236 928.657 1.57 14 3 14.1107 5.4574 12.0978 90.000 94.573 90.000 0.224 930.372 1.57 12 1 10.7763 8.6141 10.0554 90.000 94.628 90.000 0.249 931.080 1.57 13 1 11.9716 6.0855 13.4397 90.000 108.024 90.000 0.242 931.687 1.58 13 1 13.2379 15.9189 5.1364 90.000 120.598 90.000 0.245 932.067 1.58 13 1 5.9779 13.0118 12.7106 90.000 109.482 90.000 0.211 932.100 1.58 12 1 12.2824 5.7399 13.4941 90.000 101.538 90.000 0.241 937.359 1.58 12 1 9.3631 14.0652 8.0394 90.000 117.706 90.000 0.239 938.278 1.59 12 1 8.0543 14.0654 9.0688 90.000 114.037 90.000 0.241 939.439 1.59 13 2 5.9861 11.6746 15.2899 90.000 118.456 90.000 0.238 939.472 1.59 13 2 11.9736 5.8372 15.2894 90.000 118.460 90.000 0.239 939.612 1.59 13 1 11.9746 5.8385 14.2342 90.000 109.233 90.000 0.241 939.658 1.59 13 2 13.5049 11.6773 5.9863 90.000 95.523 90.000 0.208 940.619 1.59 13 3 12.9140 5.5092 13.2519 90.000 93.913 90.000 0.228 941.714 1.59 12 1 18.1519 9.6821 5.4233 90.000 98.882 90.000 0.225 943.916 1.60 12 1 15.8157 7.3602 9.1184 90.000 117.217 90.000 0.177 944.918 1.60 12 1 14.0837 7.3519 9.1381 90.000 92.940 90.000 0.232 945.954 1.60 14 1 13.2165 14.0657 5.3740 90.000 108.758 90.000 0.217 945.969 1.60 12 1 18.8249 8.7486 5.7657 90.000 94.990 90.000 0.233 946.084 1.60 14 1 12.5664 14.0661 5.3738 90.000 95.127 90.000 0.248 948.909 1.60 15 1 13.2482 5.4937 13.0656 90.000 93.746 90.000 0.249 948.992 1.60 13 1 7.7554 13.0694 9.6640 90.000 104.344 90.000 0.250 949.100 1.60 13 1 7.7576 13.0673 10.7897 90.000 119.802 90.000 0.209 950.257 1.61 14 2 5.3724 14.1252 12.5725 90.000 95.122 90.000 0.240 950.760 1.61 13 2 13.4848 9.3766 7.7715 90.000 104.634 90.000 0.221 950.797 1.61 13 1 9.0511 6.6652 15.8007 90.000 94.090 90.000 0.240 950.989 1.61 13 1 7.7745 9.3771 13.7560 90.000 108.505 90.000 0.239 952.672 1.61 13 1 14.7767 5.6383 12.9925 90.000 118.347 90.000 0.240 954.136 1.61 14 1 12.0857 5.6130 14.1087 90.000 94.501 90.000 0.243 954.157 1.61 13 1 11.8670 5.0380 16.0307 90.000 95.399 90.000 0.221 954.797 1.61 13 1 18.4092 6.0876 9.4188 90.000 115.237 90.000 0.212 955.830 1.62 12 1 14.0657 5.7212 12.8113 90.000 112.008 90.000 0.230 956.448 1.62 14 1 10.8461 5.9409 15.0083 90.000 98.496 90.000 0.245 957.054 1.62 12 1 13.5263 5.5365 12.8508 90.000 96.027 90.000 0.233 958.302 1.62 14 1 13.1688 5.5040 13.2674 90.000 94.766 90.000 0.229 960.878 1.62 12 1 11.9488 5.7174 16.1107 90.000 119.186 90.000 0.235 962.944 1.63 13 2 12.8209 4.9930 15.0907 90.000 94.585 90.000 0.215 963.434 1.63 14 1 13.4120 5.1072 14.3853 90.000 102.112 90.000 0.230 963.486 1.63 13 1 12.2849 5.2146 15.5196 90.000 104.281 90.000 0.211 963.625 1.63 14 1 9.3835 7.2961 14.0849 90.000 92.139 90.000 0.247 964.285 1.63 12 2 14.8057 5.6951 11.4662 90.000 94.154 90.000 0.181 964.963 1.63 14 1 9.3298 7.3536 14.0772 90.000 92.377 90.000 0.224 965.641 1.63 13 1 15.1315 4.9934 12.8237 90.000 94.723 90.000 0.246 965.889 1.63 12 1 19.1834 5.7170 9.4641 90.000 111.473 90.000 0.247 966.434 1.63 12 1 11.8625 8.5200 10.1000 90.000 108.781 90.000 0.247 966.476 1.63 12 1 10.0980 8.5200 12.8693 90.000 119.204 90.000 0.138 966.596 1.63 15 1 6.1994 11.9819 13.3155 90.000 102.242 90.000 0.225 966.957 1.63 15 3 14.3722 5.0887 13.5101 90.000 101.864 90.000 0.184 968.266 1.64 14 1 14.1339 7.3108 9.3750 90.000 91.741 90.000 0.224 968.435 1.64 12 1 6.8065 16.1056 9.8319 90.000 116.035 90.000 0.241 969.436 1.64 13 1 9.3827 6.0636 17.0501 90.000 91.987 90.000 0.216 969.477 1.64 12 1 12.8326 5.7143 13.5734 90.000 103.087 90.000 0.237 970.266 1.64 14 1 16.3017 9.3768 7.2130 90.000 118.356 90.000 0.238 970.346 1.64 14 1 15.8274 9.3767 7.2138 90.000 114.991 90.000 0.237 970.594 1.64 14 2 7.2153 9.3767 14.3559 90.000 92.137 90.000 0.244 970.956 1.64 14 1 18.4935 11.4381 5.1884 90.000 117.785 90.000 0.190 971.328 1.64 13 1 9.3788 7.3063 14.1788 90.000 91.347 90.000 0.239 971.744 1.64 13 1 17.7960 11.4330 5.1868 90.000 112.956 90.000 0.240 972.122 1.64 13 1 5.1866 11.4311 16.4897 90.000 96.095 90.000 0.211 972.512 1.64 12 1 15.3169 6.2780 10.9876 90.000 113.008 90.000 0.230 973.147 1.65 12 2 9.2705 18.7544 5.7220 90.000 101.988 90.000 0.237 973.843 1.65 13 1 9.4436 13.0705 7.9466 90.000 96.862 90.000 0.238 974.618 1.65 12 1 9.4234 6.0697 18.7052 90.000 114.363 90.000 0.165 975.152 1.65 14 2 12.5274 12.1086 6.7168 90.000 106.844 90.000 0.231 975.200 1.65 13 1 17.2626 6.0245 9.4291 90.000 96.023 90.000 0.164 975.324 1.65 14 2 6.7173 11.9561 12.5110 90.000 103.912 90.000 0.227 975.549 1.65 14 2 13.0440 5.1430 14.6070 90.000 95.408 90.000 0.250 976.383 1.65 13 1 9.4298 6.0220 18.8008 90.000 113.860 90.000 0.249 978.194 1.65 12 1 12.8353 4.9928 15.3313 90.000 95.362 90.000 0.121 978.563 1.65 17 10 7.9950 9.3767 13.4527 90.000 103.998 90.000 0.121 978.587 1.65 17 6 7.9940 9.3768 13.8898 90.000 109.964 90.000 0.231 978.919 1.66 14 2 8.1688 9.3771 14.4723 90.000 117.988 90.000 0.212 979.317 1.66 12 1 16.8429 5.3692 11.4379 90.000 108.775 90.000 0.223 979.532 1.66 13 1 6.1077 12.1303 13.6541 90.000 104.466 90.000 0.222 979.671 1.66 13 2 6.1061 12.1335 13.4948 90.000 101.520 90.000 0.233 980.037 1.66 13 1 12.9918 14.1226 5.5346 90.000 105.181 90.000 0.207 980.051 1.66 14 3 13.9492 5.9366 12.5322 90.000 109.204 90.000 0.235 980.254 1.66 12 2 12.2415 6.0571 13.2698 90.000 94.952 90.000 0.240 980.513 1.66 14 1 14.4952 9.3780 8.1465 90.000 117.697 90.000 0.217 982.709 1.66 12 2 11.2318 5.3645 17.4107 90.000 110.486 90.000 0.217 983.045 1.66 12 1 11.2344 5.3660 17.0991 90.000 107.510 90.000 0.236 983.155 1.66 14 1 5.5516 14.1228 12.6979 90.000 99.056 90.000 0.202 984.204 1.66 12 1 16.3673 5.2717 11.6060 90.000 100.635 90.000 0.235 984.427 1.66 13 1 18.4629 9.6090 5.7317 90.000 104.509 90.000 0.188 984.977 1.67 14 1 13.3486 6.6512 11.2007 90.000 97.911 90.000 0.237 985.171 1.67 14 2 14.5662 9.3766 8.0548 90.000 116.428 90.000 0.205 986.802 1.67 13 2 18.2205 5.2681 11.6425 90.000 117.991 90.000 0.244 986.901 1.67 15 1 14.5152 9.3772 8.1491 90.000 117.159 90.000 0.218 987.140 1.67 13 1 18.4887 9.6303 5.7264 90.000 104.496 90.000 0.171 987.274 1.67 15 2 11.9451 8.8143 10.7562 90.000 119.335 90.000 0.248 987.363 1.67 15 1 8.1614 9.3770 12.9913 90.000 96.728 90.000 0.173 987.404 1.67 15 2 11.5121 8.8139 10.7559 90.000 115.211 90.000 0.245 987.864 1.67 13 1 13.5569 6.3072 11.6491 90.000 97.363 90.000 0.231 988.747 1.67 13 1 10.7843 7.7474 12.5114 90.000 108.938 90.000 0.230 988.843 1.67 13 2 13.6093 7.7490 10.7834 90.000 119.596 90.000 0.230 988.876 1.67 13 1 5.3915 15.4999 11.9076 90.000 96.405 90.000 0.212 989.751 1.67 12 1 18.0786 5.2483 11.7196 90.000 117.117 90.000 0.245 991.262 1.68 13 1 13.6457 12.3035 6.0938 90.000 104.328 90.000 0.245 991.418 1.68 13 1 6.0934 12.3061 13.4975 90.000 101.608 90.000 0.226 991.523 1.68 13 1 15.4737 12.7738 5.7734 90.000 119.673 90.000 0.227 991.645 1.68 13 2 13.9971 12.7747 5.7731 90.000 106.129 90.000 0.202 992.067 1.68 12 1 18.4777 9.6926 5.7272 90.000 104.717 90.000 0.233 992.220 1.68 14 1 13.3914 10.9994 6.7384 90.000 91.468 90.000 0.233 992.278 1.68 14 1 6.7385 10.9989 14.8366 90.000 115.530 90.000 0.229 992.352 1.68 14 1 11.9043 15.5773 5.3833 90.000 96.241 90.000 0.230 992.395 1.68 14 3 8.3401 8.9997 14.8538 90.000 117.113 90.000 0.177 992.560 1.68 12 1 11.9046 7.7904 10.7662 90.000 96.241 90.000 0.230 992.700 1.68 14 2 13.3144 8.9996 8.3427 90.000 96.768 90.000 0.232 992.874 1.68 14 1 5.3825 15.5894 12.5201 90.000 109.078 90.000 0.184 993.451 1.68 12 3 5.7310 9.6509 19.1914 90.000 110.621 90.000 0.235 993.467 1.68 13 1 13.2682 7.2248 10.7598 90.000 105.596 90.000 0.244 993.997 1.68 14 1 16.7823 6.7203 9.6908 90.000 114.569 90.000 0.184 994.129 1.68 12 1 17.9557 9.6835 5.7268 90.000 93.261 90.000 0.226 994.176 1.68 12 1 5.7960 17.6297 9.8633 90.000 99.448 90.000 0.211 995.532 1.68 13 2 13.3176 7.9729 9.4444 90.000 96.909 90.000 0.228 998.071 1.69 13 1 18.4445 11.3000 5.1833 90.000 112.503 90.000 0.214 998.282 1.69 14 1 8.1359 13.1102 9.5145 90.000 100.366 90.000 0.220 998.340 1.69 12 2 13.2340 5.3633 14.9412 90.000 109.715 90.000 0.245 998.437 1.69 12 1 15.8688 10.1757 6.9729 90.000 117.533 90.000 0.247 999.435 1.69 14 3 19.3299 6.5535 8.1321 90.000 104.030 90.000 0.233 999.516 1.69 13 1 12.7996 5.4297 14.4053 90.000 93.251 90.000 0.174 1000.294 1.69 14 3 12.4423 11.9619 6.8895 90.000 102.702 90.000 0.174 1000.505 1.69 14 3 12.8315 11.9609 6.8908 90.000 108.909 90.000 0.219 1000.766 1.69 14 2 8.1966 13.0521 9.5120 90.000 100.443 90.000 0.230 1001.147 1.69 14 2 10.9107 9.6681 9.6581 90.000 100.678 90.000 0.247 1001.357 1.69 13 1 11.3804 6.5170 13.6485 90.000 98.417 90.000 0.245 1001.794 1.69 13 1 5.6949 13.4498 13.5302 90.000 104.837 90.000 0.226 1001.890 1.69 13 1 11.2655 6.6515 13.5774 90.000 100.015 90.000 0.246 1002.017 1.69 13 2 5.6960 13.4482 13.2692 90.000 99.662 90.000 0.217 1002.025 1.69 13 2 14.1551 5.3539 13.3065 90.000 96.462 90.000 0.233 1002.271 1.69 13 3 17.0502 5.1405 11.4427 90.000 92.041 90.000 0.204 1003.644 1.70 13 2 13.3436 7.9807 9.5124 90.000 97.788 90.000 0.248 1003.681 1.70 14 1 13.5557 7.1967 10.6663 90.000 105.300 90.000 0.190 1003.805 1.70 12 2 10.3031 8.5201 11.5713 90.000 98.801 90.000 0.233 1004.707 1.70 13 1 11.4314 6.7146 13.1219 90.000 94.041 90.000 0.245 1005.715 1.70 13 1 8.3098 12.9072 9.4212 90.000 95.572 90.000 0.245 1006.002 1.70 12 2 14.7170 5.9792 11.5160 90.000 96.910 90.000 0.246 1006.088 1.70 14 1 5.7607 14.1558 12.4255 90.000 96.827 90.000 0.246 1007.858 1.70 12 1 9.6155 13.0540 8.2339 90.000 102.797 90.000 0.248 1007.995 1.70 12 1 13.4186 6.9913 11.4063 90.000 109.611 90.000 0.230 1008.240 1.70 14 1 13.1582 6.7010 11.4657 90.000 94.215 90.000 0.242 1008.416 1.71 12 1 8.5623 8.3735 15.7789 90.000 116.953 90.000 0.209 1008.849 1.71 14 1 15.5477 5.4356 12.8447 90.000 111.662 90.000 0.215 1008.999 1.71 14 1 16.4078 5.7323 10.8002 90.000 96.636 90.000 0.186 1009.135 1.71 12 2 8.5227 6.9033 18.9483 90.000 115.149 90.000 0.221 1010.411 1.71 13 1 16.4438 5.7265 10.8050 90.000 96.746 90.000 0.243 1010.728 1.71 13 1 11.4700 6.6656 13.2604 90.000 94.473 90.000 0.248 1010.852 1.71 14 1 10.6431 7.2204 13.6327 90.000 105.227 90.000 0.232 1011.414 1.71 14 3 16.1281 7.3603 9.7781 90.000 119.384 90.000 0.191 1011.515 1.71 12 1 16.2842 10.7263 5.8537 90.000 98.395 90.000 0.231 1011.529 1.71 14 2 14.1745 7.3617 9.7786 90.000 97.554 90.000 0.243 1011.704 1.71 13 1 9.7855 7.3731 14.1456 90.000 97.568 90.000 0.243 1012.681 1.71 12 1 13.4949 5.3812 14.2331 90.000 101.546 90.000 0.234 1013.480 1.71 12 2 14.5494 6.8758 10.1525 90.000 93.744 90.000 0.209 1013.521 1.71 12 1 18.7595 9.0682 5.9598 90.000 91.433 90.000 0.186 1013.828 1.71 14 1 12.0021 16.3293 5.4214 90.000 107.414 90.000 0.199 1013.871 1.71 13 2 13.5448 6.5911 11.5288 90.000 99.913 90.000 0.195 1013.961 1.71 13 2 11.4686 7.0094 14.2840 90.000 117.988 90.000 0.193 1014.404 1.72 13 1 11.5600 8.5196 11.0984 90.000 111.866 90.000 0.231 1014.781 1.72 14 1 5.5311 14.0641 13.2213 90.000 99.364 90.000 0.225 1015.943 1.72 13 1 13.7687 6.6508 11.5541 90.000 106.217 90.000 0.229 1016.014 1.72 12 1 8.8217 6.7592 19.5158 90.000 119.178 90.000 0.223 1016.406 1.72 12 1 14.1485 14.1205 5.7397 90.000 117.579 90.000 0.192 1016.439 1.72 14 1 16.2899 10.7881 5.8472 90.000 98.442 90.000 0.223 1016.445 1.72 12 2 5.7399 14.1220 13.4742 90.000 111.465 90.000 0.223 1016.464 1.72 12 2 12.5662 14.1212 5.7400 90.000 93.686 90.000 0.230 1016.590 1.72 12 1 17.0399 6.7686 9.8150 90.000 116.100 90.000 0.234 1016.861 1.72 12 2 13.0525 6.0165 14.2765 90.000 114.908 90.000 0.146 1016.909 1.72 14 2 13.3384 6.5444 11.7525 90.000 97.593 90.000 0.198 1016.990 1.72 15 4 13.0936 6.3306 12.3214 90.000 95.288 90.000 0.246 1017.323 1.72 14 2 13.3007 13.3778 5.9507 90.000 106.096 90.000 0.233 1017.641 1.72 13 1 13.5137 5.3542 15.3031 90.000 113.210 90.000 0.227 1018.297 1.72 14 1 14.1085 5.9898 12.0869 90.000 94.492 90.000 0.232 1018.304 1.72 12 1 16.2252 6.7663 9.3518 90.000 97.324 90.000 0.223 1018.900 1.72 15 1 15.4214 5.4453 13.0579 90.000 111.688 90.000 0.243 1019.268 1.72 14 1 9.6055 13.0428 8.3343 90.000 102.530 90.000 0.197 1019.458 1.72 12 1 8.5521 8.8143 13.5755 90.000 94.993 90.000 0.212 1020.007 1.72 13 1 5.4266 16.4851 11.9483 90.000 107.392 90.000 0.234 1020.140 1.72 12 1 19.6104 5.1067 10.2263 90.000 95.044 90.000 0.220 1020.230 1.73 13 1 6.7881 8.7979 17.1475 90.000 94.965 90.000 0.196 1020.252 1.73 13 1 19.1948 6.0366 9.4638 90.000 111.504 90.000 0.221 1020.298 1.73 13 1 18.9831 8.7970 6.7882 90.000 115.834 90.000 0.174 1020.725 1.73 12 2 13.2896 5.4607 14.3823 90.000 102.051 90.000 0.248 1020.907 1.73 12 1 18.3301 9.7284 5.9529 90.000 105.905 90.000 0.214 1021.590 1.73 12 1 19.0327 8.7962 6.7743 90.000 115.740 90.000 0.211 1021.991 1.73 12 1 18.9292 6.0276 9.6182 90.000 111.367 90.000 0.241 1022.226 1.73 14 1 10.9312 6.1357 15.3468 90.000 96.731 90.000 0.200 1022.503 1.73 12 3 13.4270 7.2130 10.8747 90.000 103.867 90.000 0.189 1022.690 1.73 13 2 8.5515 8.8728 15.3714 90.000 118.735 90.000 0.221 1022.690 1.73 15 1 10.9082 6.1423 15.3736 90.000 96.852 90.000 0.168 1023.144 1.73 13 1 14.7517 6.0687 11.4620 90.000 94.360 90.000 0.237 1023.677 1.73 13 2 15.1264 5.3623 13.6077 90.000 111.958 90.000 0.245 1023.701 1.73 13 2 14.0260 6.3521 12.2846 90.000 110.721 90.000 0.162 1023.862 1.73 14 2 9.4640 6.0326 18.0776 90.000 97.244 90.000 0.179 1024.154 1.73 14 2 13.5052 8.9009 8.5514 90.000 94.923 90.000 0.213 1024.259 1.73 13 1 14.1114 6.0125 12.1119 90.000 94.647 90.000 0.207 1024.474 1.73 12 1 8.7562 19.5869 6.0555 90.000 99.445 90.000 0.194 1024.953 1.73 13 1 5.7317 14.0649 13.6042 90.000 110.841 90.000 0.232 1025.444 1.73 12 2 15.9259 7.1095 9.0897 90.000 94.883 90.000 0.242 1026.395 1.74 13 1 13.6296 14.0649 5.5196 90.000 104.061 90.000 0.244 1026.555 1.74 14 1 13.3532 14.0658 5.8311 90.000 110.395 90.000 0.213 1026.618 1.74 14 2 11.4750 6.3606 15.2868 90.000 113.057 90.000 0.232 1027.040 1.74 14 2 9.8054 7.8153 13.5010 90.000 96.934 90.000 0.139 1027.272 1.74 12 1 7.1091 16.3834 8.8397 90.000 93.835 90.000 0.227 1027.516 1.74 12 1 9.0756 7.1517 17.6499 90.000 116.243 90.000 0.248 1028.273 1.74 14 2 13.1204 6.6860 11.8372 90.000 98.006 90.000 0.249 1028.284 1.74 13 1 11.8500 8.3697 10.8541 90.000 107.216 90.000 0.232 1029.445 1.74 13 2 11.4126 5.2937 18.1041 90.000 109.745 90.000 0.226 1029.602 1.74 13 2 11.4810 9.5634 9.4149 90.000 95.126 90.000 0.171 1029.898 1.74 14 1 18.1188 6.0553 9.4628 90.000 97.258 90.000 0.193 1029.945 1.74 13 2 14.8871 6.0501 11.4751 90.000 94.778 90.000 0.171 1030.093 1.74 14 4 19.3557 6.0554 9.4625 90.000 111.754 90.000 0.238 1030.167 1.74 14 2 5.8560 13.4491 13.9140 90.000 109.937 90.000 0.227 1030.260 1.74 14 1 18.1557 6.0519 9.4621 90.000 97.713 90.000 0.237 1030.312 1.74 14 3 5.8571 13.4473 13.1286 90.000 94.858 90.000 0.213 1030.635 1.74 13 1 9.7738 7.2721 14.5136 90.000 92.454 90.000 0.239 1030.889 1.74 13 2 14.8138 13.4470 5.8602 90.000 117.982 90.000 =============================================================================== CELL PROPOSALS most frequently found : =============================================================================== Rp Vol Vol/V1 Ind Nsol a b c alpha beta gamma 0.121 978.563 1.00 17 10 7.9950 9.3767 13.4527 90.000 103.998 90.000 0.212 1172.613 1.20 14 8 11.7973 5.6384 17.7068 90.000 95.386 90.000 0.238 1067.793 1.09 14 8 13.2285 13.5251 6.0677 90.000 100.398 90.000 0.185 1114.276 1.14 14 8 12.8390 8.0919 11.9692 90.000 116.353 90.000 0.121 978.587 1.00 17 6 7.9940 9.3768 13.8898 90.000 109.964 90.000 0.168 1050.569 1.07 14 6 10.4760 7.4590 13.5702 90.000 97.804 90.000 0.141 1061.920 1.09 13 6 14.8167 5.9760 12.0317 90.000 94.602 90.000 0.245 1053.786 1.08 13 6 11.9847 6.6504 14.2814 90.000 112.215 90.000 0.226 1199.779 1.23 14 6 7.6948 13.0160 13.6358 90.000 118.538 90.000 0.170 1177.718 1.20 14 6 8.2259 14.0711 10.1834 90.000 92.343 90.000 0.245 1200.131 1.23 16 5 13.1400 6.7165 13.6453 90.000 94.742 90.000 0.210 1124.933 1.15 12 5 13.4652 7.0029 12.1500 90.000 100.924 90.000 0.205 1107.630 1.13 13 5 12.8633 6.0564 15.2580 90.000 111.281 90.000 0.208 1123.699 1.15 14 5 11.6115 15.7759 6.2241 90.000 99.746 90.000 0.238 1141.215 1.17 13 5 13.4492 6.6397 12.7835 90.000 91.385 90.000 0.145 1180.038 1.21 14 5 13.3005 6.2292 14.5304 90.000 101.419 90.000 0.163 1148.752 1.17 14 5 11.4212 18.7538 6.0197 90.000 117.008 90.000 0.239 1128.522 1.15 14 5 10.5623 7.9494 13.9125 90.000 104.969 90.000 0.153 1179.406 1.21 16 5 10.8020 9.5483 13.0880 90.000 119.110 90.000 0.163 1055.160 1.08 13 5 7.5684 14.0117 10.2190 90.000 103.174 90.000 0.218 1046.207 1.07 15 4 11.8928 13.0594 6.7696 90.000 95.694 90.000 0.228 1136.633 1.16 14 4 15.3714 5.5208 14.0801 90.000 107.962 90.000 0.242 1083.080 1.11 15 4 11.5468 7.2139 13.1878 90.000 99.615 90.000 0.171 1030.093 1.05 14 4 19.3557 6.0554 9.4625 90.000 111.754 90.000 0.200 1081.231 1.10 13 4 12.2935 6.7184 13.0953 90.000 91.455 90.000 0.175 1138.116 1.16 17 4 12.2140 6.9347 14.3753 90.000 110.817 90.000 0.198 1016.990 1.04 15 4 13.0936 6.3306 12.3214 90.000 95.288 90.000 0.195 1115.348 1.14 12 4 15.2606 5.7190 13.8655 90.000 112.827 90.000 0.149 1153.243 1.18 15 4 9.4387 9.3655 13.1321 90.000 96.568 90.000 0.213 1099.556 1.12 14 4 14.1042 6.5051 12.5747 90.000 107.628 90.000 0.155 1178.272 1.20 16 4 6.4017 19.6285 10.0671 90.000 111.338 90.000 0.233 1126.884 1.15 13 4 18.0766 6.6397 9.4646 90.000 97.250 90.000 0.245 1186.063 1.21 15 4 14.1100 5.9693 15.2402 90.000 112.483 90.000 0.218 1192.366 1.22 13 4 17.8963 5.3626 14.0907 90.000 118.147 90.000 0.208 1162.163 1.19 13 4 12.1988 17.9469 5.3370 90.000 95.939 90.000 0.146 1117.582 1.14 13 4 13.0736 8.1505 10.5175 90.000 94.280 90.000 0.235 1177.136 1.20 12 4 13.5837 6.2836 14.1690 90.000 103.261 90.000 0.248 1094.131 1.12 15 4 13.0110 5.9788 15.0715 90.000 111.056 90.000 0.178 1113.523 1.14 13 4 6.0200 19.5371 10.6651 90.000 117.413 90.000 0.201 1055.310 1.08 14 4 11.6858 5.1233 17.7119 90.000 95.616 90.000 0.204 1164.773 1.19 13 4 18.0996 10.1695 6.3929 90.000 98.168 90.000 0.239 1099.609 1.12 12 4 10.5605 7.7442 13.5506 90.000 97.142 90.000 0.218 1098.047 1.12 14 4 14.1263 6.3409 12.4347 90.000 99.655 90.000 0.232 1147.602 1.17 15 4 14.6366 5.8518 13.4375 90.000 94.354 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 0.134 987.274 1.00 15 2 11.9451 8.8143 10.7562 90.000 119.335 90.000 0.147 987.404 1.00 15 2 11.5121 8.8139 10.7559 90.000 115.211 90.000 0.193 1180.807 1.20 14 3 6.6424 13.4454 13.9098 90.000 108.100 90.000 0.205 1055.638 1.07 14 2 13.5340 6.5289 12.0080 90.000 95.790 90.000 0.185 1098.061 1.11 13 1 16.3152 5.2663 13.2154 90.000 104.749 90.000 0.190 1208.989 1.22 13 1 18.8026 5.3943 11.9510 90.000 94.135 90.000 0.133 857.445 0.87 13 2 11.9757 5.0905 14.1025 90.000 94.176 90.000 0.158 1180.787 1.20 13 1 6.6427 13.4445 13.4242 90.000 99.968 90.000 0.150 1088.099 1.10 13 1 13.4679 5.9505 14.9855 90.000 115.038 90.000 0.276 846.532 0.86 13 1 12.2473 5.2345 13.2548 90.000 94.985 90.000 0.249 1121.948 1.14 13 1 10.4241 19.5548 6.0615 90.000 114.765 90.000 0.291 885.848 0.90 13 1 16.1548 9.4368 6.5421 90.000 117.352 90.000 0.207 921.640 0.93 13 1 13.0723 9.3759 7.5343 90.000 93.580 90.000 0.183 1050.544 1.06 13 2 13.4736 6.5185 12.0149 90.000 95.405 90.000 0.217 1148.038 1.16 13 1 6.2490 19.5913 9.9614 90.000 109.715 90.000 0.095 1115.403 1.13 12 1 17.0403 5.8020 11.2820 90.000 90.403 90.000 0.191 978.587 0.99 12 6 7.9940 9.3768 13.8898 90.000 109.964 90.000 0.205 1193.417 1.21 12 1 14.1027 5.3623 17.8053 90.000 117.587 90.000 0.273 1120.957 1.14 12 1 13.4454 7.8414 10.9265 90.000 103.328 90.000 0.199 1048.254 1.06 12 1 11.9181 6.5417 13.5124 90.000 95.718 90.000 0.171 976.383 0.99 12 1 9.4298 6.0220 18.8008 90.000 113.860 90.000 0.174 836.347 0.85 12 1 11.0314 6.5312 12.2884 90.000 109.154 90.000 0.253 1044.823 1.06 12 1 15.2946 6.3684 12.2029 90.000 118.473 90.000 0.223 1042.224 1.06 12 1 5.3046 16.0560 12.2928 90.000 95.474 90.000 0.181 1123.369 1.14 12 1 6.1239 19.5634 10.2058 90.000 113.254 90.000 0.099 1188.137 1.20 12 1 17.9651 5.1751 13.4418 90.000 108.058 90.000 0.178 978.563 0.99 12 10 7.9950 9.3767 13.4527 90.000 103.998 90.000 0.090 1096.168 1.11 12 3 11.9563 6.5182 14.0966 90.000 93.822 90.000 0.100 904.341 0.92 12 1 11.5803 5.9308 13.3242 90.000 98.797 90.000 0.106 1059.181 1.07 12 1 9.4639 6.2408 18.0777 90.000 97.244 90.000 0.142 1180.088 1.20 12 2 7.2110 11.9667 15.1342 90.000 115.362 90.000 0.139 904.885 0.92 12 1 13.2371 9.3768 7.2990 90.000 92.811 90.000 0.165 1143.456 1.16 12 3 12.5697 9.7016 9.9171 90.000 109.001 90.000 0.127 1031.350 1.04 12 1 13.3786 14.1212 5.8240 90.000 110.389 90.000 0.184 1123.187 1.14 12 2 6.1246 19.5576 9.6085 90.000 102.607 90.000 0.151 1144.023 1.16 12 2 15.5188 5.4871 14.8232 90.000 114.996 90.000 0.176 995.532 1.01 12 2 13.3176 7.9729 9.4444 90.000 96.909 90.000 0.228 1178.272 1.19 12 4 6.4017 19.6285 10.0671 90.000 111.338 90.000 0.261 1178.086 1.19 12 1 6.3876 19.6688 10.0579 90.000 111.205 90.000 0.186 1043.249 1.06 12 2 13.8321 16.0870 5.3022 90.000 117.843 90.000 0.083 1108.891 1.12 12 1 17.0432 11.4356 5.6907 90.000 91.149 90.000 0.138 1099.128 1.11 12 3 9.3937 6.5365 17.9331 90.000 93.457 90.000 0.229 1178.154 1.19 12 1 8.2129 9.3761 17.0980 90.000 116.513 90.000 0.202 1045.358 1.06 12 1 8.5265 9.3761 13.0865 90.000 92.291 90.000 0.165 1088.288 1.10 12 2 6.2019 16.3586 11.6277 90.000 112.702 90.000 0.107 1099.513 1.11 12 2 14.1029 6.5187 11.9923 90.000 94.208 90.000 0.251 846.555 0.86 12 1 5.0905 12.7796 13.0197 90.000 91.820 90.000 0.221 1100.718 1.11 12 1 15.1612 5.9687 12.1715 90.000 92.064 90.000 0.097 1160.312 1.18 12 1 17.5025 5.0141 13.5803 90.000 103.199 90.000 0.097 1073.394 1.09 12 1 16.3442 5.0219 13.2843 90.000 100.122 90.000 0.127 1122.554 1.14 12 2 15.2478 5.5766 13.9931 90.000 109.360 90.000 0.079 1168.828 1.18 12 2 13.0462 9.3648 9.5673 90.000 90.604 90.000 0.160 1177.237 1.19 12 2 9.6352 9.3770 13.1271 90.000 96.983 90.000 0.160 1143.494 1.16 12 2 13.2346 9.7015 9.9180 90.000 116.109 90.000 0.170 1088.091 1.10 12 1 6.2030 16.3539 10.8623 90.000 99.084 90.000 0.128 1149.866 1.16 12 1 19.7183 5.3430 11.0069 90.000 97.445 90.000 0.296 1195.523 1.21 12 1 12.0763 6.4736 15.2961 90.000 91.254 90.000 0.173 1196.704 1.21 12 1 12.5764 16.6221 6.3396 90.000 115.446 90.000 0.130 1031.326 1.04 12 1 5.8235 14.1224 14.3561 90.000 119.131 90.000 0.260 1133.043 1.15 12 2 8.5488 8.9440 15.8052 90.000 110.351 90.000 0.146 1180.038 1.20 12 5 13.3005 6.2292 14.5304 90.000 101.419 90.000 0.099 1109.588 1.12 12 1 5.6903 11.4429 17.8607 90.000 107.428 90.000 0.164 1002.017 1.01 12 2 5.6960 13.4482 13.2692 90.000 99.662 90.000 0.199 1112.192 1.13 12 1 9.0923 13.0458 9.3899 90.000 93.076 90.000 0.161 1001.794 1.01 12 1 5.6949 13.4498 13.5302 90.000 104.837 90.000 0.166 1119.224 1.13 12 1 6.2402 18.7538 9.5798 90.000 93.309 90.000 0.169 1092.218 1.11 12 1 17.0438 11.2297 5.7080 90.000 91.295 90.000 0.138 1099.265 1.11 12 3 9.3936 6.5375 19.7362 90.000 114.909 90.000 0.203 1185.589 1.20 12 3 8.1650 11.9458 12.1964 90.000 94.709 90.000 0.186 1043.350 1.06 12 2 12.9151 16.0864 5.3022 90.000 108.710 90.000 0.254 1044.710 1.06 12 2 14.3129 6.3685 12.2014 90.000 110.061 90.000 0.109 1087.849 1.10 12 1 16.3807 5.0228 13.4668 90.000 100.949 90.000 0.160 1166.855 1.18 12 3 13.1687 6.7016 13.2681 90.000 94.776 90.000 =============================================================================== THE SELECTION OF THE "BEST" CELL smallest Rp ? smallest V ? highest symmetry ? etc ? DEPENDS ON YOU, EXCLUSIVELY. =============================================================================== 17-Feb-2004 10 hour 33 min 33 Sec