Black box mode : ================================================================= McMaille version 3.04 by A. Le Bail - 2002 - alb@cristal.org ================================================================= Using generic filename : 50-2293 16-Oct-2003 16 hour 21 min 5 Sec 50-2293 Wavelength : 1.54180 Zeropoint : 0.0000 =============================================================================== -- Black box Monte Carlo search -- =============================================================================== Width of the columnar profile shape, W = 0.3002 Max non-indexed reflections, NIND = 2 Min/Max a,b,c, V 2.000000 30.00000 8.000000 27000.00 Min/Max volumes 8.000000 27000.00 Min/Max Rp, Rmaxref 2.0000000E-02 0.1500000 0.4000000 Steps on (a,b,c) and angles 2.0000000E-02 5.0000001E-02 N of runs in cubic : 1 N of runs in hex/tetragonal : 10 N of runs in orthorhombic : 10x4 N of runs in monoclinic : 20x4 N of runs in triclinic : 20x4 Nmax of MC events in cubic 10000.0000000000 Nmax of MC events in tetra/hexa/rh 200000.000000000 Nmax of MC events in orthorhombic 2000000.00000000 Nmax of MC events in monoclinic 8000000.00000000 Nmax of MC events in triclinic 80000000.0000000 2-THETA d(A) Iobs W 7.838 11.2794 100.000 0.300 9.014 9.8103 35.000 0.300 10.370 8.5303 76.000 0.300 11.537 7.6699 23.000 0.300 12.431 7.1203 2.000 0.300 12.755 6.9401 2.000 0.300 13.294 6.6599 10.000 0.300 13.858 6.3901 9.000 0.300 14.839 5.9698 21.000 0.300 15.684 5.6500 69.000 0.300 16.354 5.4200 67.000 0.300 17.117 5.1801 23.000 0.300 18.368 4.8300 31.000 0.300 19.127 4.6400 7.000 0.300 20.043 4.4300 40.000 0.300 20.852 4.2599 17.000 0.300 21.463 4.1400 5.000 0.300 21.891 4.0600 15.000 0.300 23.041 3.8599 15.000 0.300 23.662 3.7600 17.000 0.300 Dmin = 3.740018 16-Oct-2003 16 hour 21 min 5 Sec =============================================================================== RESULTS - RESULTS - RESULTS - RESULTS =============================================================================== =============================================================================== FINAL LIST OF CELL PROPOSALS, sorted by Rp : =============================================================================== Rp Vol Vol/V1 Ind Nsol a b c alpha beta gamma Monoclinic cells 0.106 1607.969 1.00 18 2 13.4306 7.0222 17.2287 90.000 98.271 90.000 0.149 1616.285 1.01 18 1 11.3349 8.5301 16.7823 90.000 95.076 90.000 Triclinic cells 0.115 913.952 1.00 18 2 8.0091 11.3826 11.6787 78.889 93.745 62.713 0.124 972.237 1.06 19 2 10.2389 12.2958 8.5193 71.401 81.136 73.491 "Best" cell with smallest Rp : ------------------------------ PROGRAM *** CELREF *** (J.LAUGIER & A.FILHOL 10/78) OBSERVABLE NUMBER : 15 ITERATION NUMBER : 10 REFINEMENT CONSTRAINTS : NO INITIAL VALUES : ZERO LAMBDA A B C ALPHA BETA GAMMA 1. 0. 1. 1. 1. 0. 1. 0. 0.000 1.5418 13.4306 7.0222 17.2287 90.000 98.271 90.000 RECIPROCAL CELL : 0.07524 0.14241 0.05865 90.000 81.729 90.000 VOLUME (A**3) : 1607.969 NUMBER OF INDEPENDENT PARAMETERS : 5 FINAL VALUES : (STANDARD DEVIATIONS : 2nd LINE) ZERO LAMBDA A B C ALPHA BETA GAMMA -0.006 1.5418 13.4349 7.0314 17.2181 90.000 98.243 90.000 0.019 0.0000 0.0161 0.0098 0.0246 0.000 0.081 0.000 RECIPROCAL CELL : 0.07521 0.14222 0.05868 90.000 81.757 90.000 VOLUME (A**3) : 1609.727 H K L TH(OBS) TH-ZERO TH(CALC) DIFF. 1 0 -1 7.838 7.832 7.825 0.006 1 0 1 9.014 9.008 9.003 0.004 0 0 2 10.370 10.364 10.382 -0.019 1 0 -2 11.537 11.531 11.504 0.027 2 0 0 13.294 13.288 13.318 -0.030 1 1 -1 14.839 14.833 14.839 -0.007 2 0 -2 15.684 15.678 15.687 -0.010 0 1 2 16.354 16.348 16.345 0.003 1 1 -2 17.117 17.111 17.085 0.026 2 1 0 18.368 18.362 18.365 -0.004 3 0 0 20.043 20.037 20.034 0.003 0 0 4 20.852 20.846 20.851 -0.006 3 0 1 21.463 21.457 21.427 0.030 1 1 3 21.891 21.885 21.893 -0.008 3 1 -1 23.662 23.656 23.670 -0.015 M(20) = 20.65 F(20) = 47.14 ( 0.0099, 43) Final Rp on the .prf = 0.2195180 =============================================================================== CELL PROPOSALS sorted by increasing volume : =============================================================================== Rp Vol Vol/V1 Ind Nsol a b c alpha beta gamma 0.115 913.952 1.00 18 2 8.0091 11.3826 11.6787 78.889 93.745 62.713 0.124 972.237 1.06 19 2 10.2389 12.2958 8.5193 71.401 81.136 73.491 0.106 1607.969 1.76 18 2 13.4306 7.0222 17.2287 90.000 98.271 90.000 0.149 1616.285 1.77 18 1 11.3349 8.5301 16.7823 90.000 95.076 90.000 =============================================================================== CELL PROPOSALS most frequently found : =============================================================================== Rp Vol Vol/V1 Ind Nsol a b c alpha beta gamma 0.115 913.952 1.00 18 2 8.0091 11.3826 11.6787 78.889 93.745 62.713 0.106 1607.969 1.76 18 2 13.4306 7.0222 17.2287 90.000 98.271 90.000 0.124 972.237 1.06 19 2 10.2389 12.2958 8.5193 71.401 81.136 73.491 =============================================================================== 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. =============================================================================== 16-Oct-2003 18 hour 26 min 0 Sec Manual mode, large volume : ================================================================= McMaille version 3.04 by A. Le Bail - 2002 - alb@cristal.org ================================================================= Using generic filename : 50-2293-new 17-Oct-2003 9 hour 16 min 14 Sec 50-2293 Wavelength : 1.54180 Zeropoint : 0.0000 =============================================================================== Monte Carlo cell generation =============================================================================== Width of the columnar profile shape, W = 0.3000 Max non-indexed reflections, NIND = 2 Min/Max a,b,c, V 3.000000 25.00000 500.0000 3000.000 Min/Max volumes 500.0000 3000.000 Min/Max Rp, Rmaxref 9.9999998E-03 0.1500000 0.4000000 N of runs 20 N of MC events in cubic 200.000000000000 N of MC events in tetra/hexa 10000.0000000000 N of MC events in orthorhombic 500000.000000000 N of MC events in monoclinic 25000000.0000000 N of MC events in triclinic 1250000000.00000 WARNING - WARNING - WARNING - WARNING - WARNING EXPECTED total number of tests 5.1040400E+08 EXPECTED TOTAL CPU TIME FOR A 2.4GHz: Seconds: 25520.20 Minutes: 425.3366 Hours: 7.088944 Days: 0.2953727 Years: 8.0924015E-04 2-THETA d(A) Iobs W 7.838 11.2794 100.000 0.300 9.014 9.8103 35.000 0.300 10.370 8.5303 76.000 0.300 11.537 7.6699 23.000 0.300 12.431 7.1203 2.000 0.300 12.755 6.9401 2.000 0.300 13.294 6.6599 10.000 0.300 13.858 6.3901 9.000 0.300 14.839 5.9698 21.000 0.300 15.684 5.6500 69.000 0.300 16.354 5.4200 67.000 0.300 17.117 5.1801 23.000 0.300 18.368 4.8300 31.000 0.300 19.127 4.6400 7.000 0.300 20.043 4.4300 40.000 0.300 20.852 4.2599 17.000 0.300 21.463 4.1400 5.000 0.300 21.891 4.0600 15.000 0.300 23.041 3.8599 15.000 0.300 23.662 3.7600 17.000 0.300 24.591 3.6200 10.000 0.300 25.448 3.5000 8.000 0.300 25.977 3.4299 3.000 0.300 26.608 3.3500 7.000 0.300 29.380 3.0400 7.000 0.300 30.297 2.9500 1.000 0.300 31.052 2.8800 2.000 0.300 31.500 2.8400 2.000 0.300 33.054 2.7100 3.000 0.300 33.693 2.6600 2.000 0.300 34.771 2.5800 3.000 0.300 Dmin = 2.559993 17-Oct-2003 9 hour 16 min 14 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 0.088 2803.425 1.00 30 3 24.3346 5.3713 23.0945 90.000 111.766 90.000 0.093 2997.031 1.07 30 1 24.3355 5.7422 23.0946 90.000 111.771 90.000 0.094 2836.523 1.01 31 9 21.8963 8.5254 15.5543 90.000 102.340 90.000 0.095 2836.517 1.01 31 14 15.5535 8.5256 23.9971 90.000 116.950 90.000 0.096 2902.235 1.04 31 9 22.8066 8.2515 15.5915 90.000 98.459 90.000 0.104 2935.250 1.05 30 3 24.3348 5.6239 23.0938 90.000 111.765 90.000 0.107 2943.931 1.05 30 2 23.0955 5.6501 24.3023 90.000 111.826 90.000 0.109 2767.859 0.99 29 3 9.9258 12.3604 23.4592 90.000 105.911 90.000 0.109 2767.604 0.99 29 2 9.9256 12.3601 22.8285 90.000 98.808 90.000 0.115 2889.841 1.03 30 1 14.6311 12.9933 15.3489 90.000 97.957 90.000 0.115 2949.692 1.05 30 3 23.1720 5.6379 24.3655 90.000 112.080 90.000 0.116 2701.495 0.96 30 1 23.1040 5.1825 24.2980 90.000 111.789 90.000 0.116 3068.777 1.09 29 1 18.0210 7.5483 22.5944 90.000 93.166 90.000 0.116 2875.718 1.03 29 4 14.4998 17.5820 11.3253 90.000 95.119 90.000 0.118 2756.509 0.98 30 3 9.8848 12.3608 23.4951 90.000 106.216 90.000 0.118 2756.689 0.98 30 1 22.8031 12.3624 9.8843 90.000 98.375 90.000 0.118 2495.658 0.89 29 2 24.3354 4.7817 23.0937 90.000 111.770 90.000 0.119 3017.982 1.08 30 3 22.8029 8.5795 15.5938 90.000 98.404 90.000 0.119 2886.414 1.03 29 1 13.1155 11.2834 19.5957 90.000 95.530 90.000 0.120 2896.509 1.03 29 1 13.0502 11.2795 19.7510 90.000 94.944 90.000 0.120 2881.049 1.03 29 1 19.5574 11.2853 13.1091 90.000 95.282 90.000 0.120 2880.918 1.03 29 1 13.1077 11.2862 22.5185 90.000 120.140 90.000 0.120 2866.298 1.02 29 2 14.7257 13.0518 15.0763 90.000 98.431 90.000 0.122 2921.537 1.04 29 3 22.6277 10.8401 11.9470 90.000 94.469 90.000 0.122 2723.584 0.97 30 1 17.8919 7.7575 22.8414 90.000 120.785 90.000 0.123 2846.557 1.02 29 2 19.3711 11.2964 13.0807 90.000 96.023 90.000 0.124 2878.051 1.03 29 1 24.3331 5.5152 23.0901 90.000 111.755 90.000 0.124 2938.000 1.05 30 4 18.0388 7.2189 22.5978 90.000 93.235 90.000 0.124 2455.616 0.88 30 2 19.8655 5.3082 24.0405 90.000 104.385 90.000 0.126 2827.993 1.01 31 1 21.8029 8.5297 15.5585 90.000 102.211 90.000 0.126 2725.193 0.97 30 1 20.6056 7.7562 17.8885 90.000 107.596 90.000 0.127 2786.162 0.99 30 2 19.9823 6.1799 23.4045 90.000 105.420 90.000 0.128 2860.925 1.02 29 1 13.1333 11.2871 19.4292 90.000 96.618 90.000 0.128 2472.121 0.88 29 3 11.4066 14.0444 15.6039 90.000 98.525 90.000 0.128 2877.170 1.03 29 1 13.0811 11.2851 22.5066 90.000 120.006 90.000 0.129 2154.670 0.77 30 1 23.0965 4.1352 24.3019 90.000 111.826 90.000 0.129 2771.258 0.99 29 2 23.1036 5.3171 22.7007 90.000 96.402 90.000 0.129 2413.139 0.86 29 2 20.7558 7.0276 17.2078 90.000 105.967 90.000 0.130 2704.044 0.96 30 1 15.5221 7.7193 22.8030 90.000 98.239 90.000 0.130 2870.307 1.02 29 1 14.5020 17.5419 11.3283 90.000 95.127 90.000 0.130 2862.548 1.02 29 2 22.1329 11.2802 13.1483 90.000 119.306 90.000 0.130 2696.453 0.96 29 1 23.1052 5.1733 22.7008 90.000 96.412 90.000 0.131 2938.198 1.05 30 5 22.7621 13.2682 9.8159 90.000 97.644 90.000 0.132 2898.454 1.03 31 1 15.4537 12.9702 14.5934 90.000 97.734 90.000 0.132 2937.917 1.05 30 4 23.5589 13.2688 9.8150 90.000 106.754 90.000 0.133 2411.464 0.86 29 3 17.1997 7.0283 22.9965 90.000 119.836 90.000 0.133 2833.074 1.01 30 1 24.0378 6.1224 19.8729 90.000 104.378 90.000 0.133 2847.410 1.02 29 1 24.1122 6.1577 19.7999 90.000 104.402 90.000 0.134 2189.603 0.78 29 1 14.5787 13.2995 11.3447 90.000 95.470 90.000 0.134 2933.001 1.05 29 1 22.6590 10.8396 11.9731 90.000 94.165 90.000 0.135 2685.444 0.96 30 3 15.5808 7.6264 22.8519 90.000 98.516 90.000 0.135 3027.851 1.08 29 1 15.5892 8.5941 22.8544 90.000 98.556 90.000 0.135 2839.463 1.01 30 1 24.0264 6.1790 19.7790 90.000 104.761 90.000 0.135 3063.079 1.09 29 1 19.9781 6.5317 24.1421 90.000 103.514 90.000 0.136 2955.935 1.05 30 1 23.2358 5.6364 24.3922 90.000 112.287 90.000 0.136 2892.563 1.03 29 1 23.0604 8.5303 16.9427 90.000 119.785 90.000 0.136 2934.384 1.05 29 1 11.9780 10.8398 24.8558 90.000 114.598 90.000 0.136 2890.709 1.03 29 1 16.9375 8.5303 20.7431 90.000 105.305 90.000 0.137 2948.520 1.05 29 3 20.0141 11.2862 13.4288 90.000 103.581 90.000 0.137 2832.131 1.01 29 1 13.0736 11.3001 19.2761 90.000 95.995 90.000 0.137 2228.744 0.80 29 2 15.2576 12.9277 11.3808 90.000 96.860 90.000 0.137 3045.395 1.09 29 1 23.2655 13.0560 11.2848 90.000 117.322 90.000 0.137 2825.597 1.01 30 1 24.3453 5.4200 23.0700 90.000 111.842 90.000 0.137 2746.194 0.98 29 1 24.4453 5.4201 22.6151 90.000 113.580 90.000 0.137 2943.823 1.05 29 1 19.9895 13.0560 11.3240 90.000 95.067 90.000 0.137 2947.646 1.05 29 1 13.4290 11.2874 21.3125 90.000 114.156 90.000 0.138 2805.204 1.00 30 2 22.9366 5.4155 24.2487 90.000 111.355 90.000 0.138 2933.667 1.05 30 1 17.9970 7.2140 22.6346 90.000 93.340 90.000 0.138 2847.006 1.02 29 2 14.5869 13.0551 15.1303 90.000 98.849 90.000 0.138 3013.827 1.08 29 1 24.1781 5.9718 22.6805 90.000 113.028 90.000 0.139 2881.563 1.03 29 2 19.6493 11.2819 13.0633 90.000 95.702 90.000 0.139 2729.901 0.97 29 1 20.4115 5.9282 23.2434 90.000 103.925 90.000 0.139 2930.959 1.05 29 1 23.0290 5.6421 24.2468 90.000 111.512 90.000 0.140 2876.750 1.03 30 7 16.2638 8.5304 21.3785 90.000 104.089 90.000 0.140 2876.276 1.03 30 4 16.2610 8.5305 23.5019 90.000 118.081 90.000 0.140 2785.225 0.99 30 5 13.5527 21.0337 9.8836 90.000 98.674 90.000 0.140 2708.634 0.97 29 2 15.4498 7.7580 22.8255 90.000 98.088 90.000 0.141 2956.103 1.05 29 1 22.8424 8.4201 17.8934 90.000 120.801 90.000 0.141 2472.593 0.88 29 5 13.3086 9.4689 19.6518 90.000 93.212 90.000 0.141 2836.765 1.01 30 1 24.3649 5.4201 23.1914 90.000 112.144 90.000 0.141 2721.644 0.97 29 1 20.4459 5.8929 23.2408 90.000 103.601 90.000 0.141 2940.645 1.05 29 2 19.9674 13.0559 11.3276 90.000 95.249 90.000 0.141 2683.515 0.96 30 1 15.5391 7.6437 22.8367 90.000 98.380 90.000 0.141 2953.779 1.05 29 1 20.5641 8.4196 17.8866 90.000 107.488 90.000 0.142 2772.499 0.99 30 4 13.7821 9.2788 21.7243 90.000 93.645 90.000 0.142 3085.970 1.10 29 1 23.9548 9.2871 15.5473 90.000 116.849 90.000 0.142 2881.819 1.03 30 4 15.6018 13.0353 14.3190 90.000 98.272 90.000 0.142 2076.817 0.74 29 1 15.6043 5.8995 22.8134 90.000 98.546 90.000 0.142 2947.572 1.05 30 1 20.7098 8.5303 17.3935 90.000 106.411 90.000 0.142 3053.970 1.09 29 1 11.3014 12.9698 23.8517 90.000 119.128 90.000 0.143 2794.927 1.00 30 1 15.5609 21.0582 9.9112 90.000 120.619 90.000 0.143 2910.985 1.04 29 2 23.7109 13.0077 9.8831 90.000 107.256 90.000 0.143 2416.686 0.86 29 1 11.8142 8.5235 24.4165 90.000 100.605 90.000 0.143 2913.579 1.04 29 2 22.8391 13.0058 9.8875 90.000 97.240 90.000 0.143 2858.451 1.02 29 1 23.2228 6.2412 20.3482 90.000 104.250 90.000 0.143 2955.974 1.05 30 1 12.4188 9.7042 24.5567 90.000 92.777 90.000 0.144 2409.467 0.86 29 3 11.8209 8.5301 24.9974 90.000 107.075 90.000 0.144 3011.602 1.07 29 1 10.9313 13.6217 20.2675 90.000 93.699 90.000 0.144 2446.980 0.87 30 2 22.7840 7.0189 15.4520 90.000 98.007 90.000 0.144 2718.122 0.97 29 2 10.0409 19.6206 13.8712 90.000 95.933 90.000 0.144 2538.223 0.91 29 2 11.5412 9.7310 24.3466 90.000 111.831 90.000 0.144 2941.179 1.05 29 1 17.2438 8.5642 23.0209 90.000 120.103 90.000 0.144 2941.966 1.05 29 2 17.2430 8.5657 20.7187 90.000 105.975 90.000 0.145 2537.837 0.91 29 1 11.5411 9.7305 22.7352 90.000 96.281 90.000 0.145 2677.111 0.95 31 4 22.7829 7.6784 15.4541 90.000 98.008 90.000 0.146 2881.156 1.03 29 2 15.5677 13.0337 14.3482 90.000 98.254 90.000 0.146 3036.436 1.08 30 1 18.3084 7.1961 24.1312 90.000 107.241 90.000 0.147 2464.153 0.88 30 1 22.8387 7.0188 17.8932 90.000 120.784 90.000 0.147 2357.998 0.84 29 1 11.5477 9.0351 24.3353 90.000 111.767 90.000 0.147 2357.932 0.84 29 1 11.5463 9.0362 22.7393 90.000 96.350 90.000 0.147 3011.848 1.07 30 2 22.7789 8.6361 15.4593 90.000 97.960 90.000 0.147 2960.256 1.06 30 6 20.7228 8.5299 17.4836 90.000 106.692 90.000 0.148 2935.682 1.05 29 1 18.6766 6.9677 23.4925 90.000 106.206 90.000 0.148 2889.403 1.03 29 1 19.5175 11.2879 13.1679 90.000 95.132 90.000 0.148 2779.677 0.99 29 2 10.2500 13.8217 20.9800 90.000 110.739 90.000 0.149 2738.583 0.98 30 5 13.6422 17.8008 11.5510 90.000 102.501 90.000 0.149 2732.628 0.97 30 4 23.3089 5.9850 20.6607 90.000 108.542 90.000 0.149 2839.156 1.01 30 1 23.9762 6.1303 19.9611 90.000 104.601 90.000 0.150 2835.141 1.01 29 1 15.1083 13.0556 14.5565 90.000 99.093 90.000 0.150 3023.502 1.08 29 1 14.4392 11.2998 19.2994 90.000 106.224 90.000 "Best" cell with smallest Rp : ------------------------------ PROGRAM *** CELREF *** (J.LAUGIER & A.FILHOL 10/78) OBSERVABLE NUMBER : 24 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 24.3346 5.3713 23.0945 90.000 111.766 90.000 RECIPROCAL CELL : 0.04425 0.18617 0.04662 90.000 68.234 90.000 VOLUME (A**3) : 2803.423 NUMBER OF INDEPENDENT PARAMETERS : 5 FINAL VALUES : (STANDARD DEVIATIONS : 2nd LINE) ZERO LAMBDA A B C ALPHA BETA GAMMA -0.008 1.5418 24.3398 5.3704 23.0988 90.000 111.735 90.000 0.014 0.0000 0.0180 0.0034 0.0219 0.000 0.043 0.000 RECIPROCAL CELL : 0.04423 0.18621 0.04661 90.000 68.265 90.000 VOLUME (A**3) : 2804.702 H K L TH(OBS) TH-ZERO TH(CALC) DIFF. 2 0 0 7.838 7.830 7.820 0.009 2 0 -2 9.014 9.006 9.021 -0.015 1 0 2 10.370 10.362 10.353 0.009 1 0 -3 11.537 11.529 11.512 0.017 2 0 2 13.294 13.286 13.316 -0.030 3 0 1 13.858 13.850 13.821 0.029 4 0 0 15.684 15.676 15.677 -0.002 3 0 -4 16.354 16.346 16.354 -0.008 1 1 -1 17.117 17.109 17.119 -0.010 1 0 4 18.368 18.360 18.357 0.002 3 0 3 20.043 20.035 20.031 0.004 4 0 -5 20.852 20.844 20.845 -0.001 3 1 -3 21.463 21.455 21.415 0.039 1 1 3 21.891 21.883 21.908 -0.025 4 1 -3 23.041 23.033 23.055 -0.023 3 0 4 23.662 23.654 23.653 0.001 4 1 -4 24.591 24.583 24.589 -0.007 2 1 -5 25.448 25.440 25.432 0.007 0 1 5 26.608 26.600 26.588 0.012 8 0 -3 29.380 29.372 29.366 0.006 8 0 -1 30.297 30.289 30.330 -0.042 1 1 6 31.500 31.492 31.500 -0.009 1 2 -1 33.693 33.685 33.689 -0.004 8 1 -1 34.771 34.763 34.723 0.040 M(20) = 4.13 F(20) = 10.40 ( 0.0128, 150) Final Rp on the .prf = 0.2162189 =============================================================================== CELL PROPOSALS sorted by increasing volume : =============================================================================== Rp Vol Vol/V1 Ind Nsol a b c alpha beta gamma 0.142 2076.817 1.00 29 1 15.6043 5.8995 22.8134 90.000 98.546 90.000 0.129 2154.670 1.04 30 1 23.0965 4.1352 24.3019 90.000 111.826 90.000 0.134 2189.603 1.05 29 1 14.5787 13.2995 11.3447 90.000 95.470 90.000 0.137 2228.744 1.07 29 2 15.2576 12.9277 11.3808 90.000 96.860 90.000 0.147 2357.932 1.14 29 1 11.5463 9.0362 22.7393 90.000 96.350 90.000 0.147 2357.998 1.14 29 1 11.5477 9.0351 24.3353 90.000 111.767 90.000 0.144 2409.467 1.16 29 3 11.8209 8.5301 24.9974 90.000 107.075 90.000 0.133 2411.464 1.16 29 3 17.1997 7.0283 22.9965 90.000 119.836 90.000 0.129 2413.139 1.16 29 2 20.7558 7.0276 17.2078 90.000 105.967 90.000 0.143 2416.686 1.16 29 1 11.8142 8.5235 24.4165 90.000 100.605 90.000 0.144 2446.980 1.18 30 2 22.7840 7.0189 15.4520 90.000 98.007 90.000 0.124 2455.616 1.18 30 2 19.8655 5.3082 24.0405 90.000 104.385 90.000 0.147 2464.153 1.19 30 1 22.8387 7.0188 17.8932 90.000 120.784 90.000 0.128 2472.121 1.19 29 3 11.4066 14.0444 15.6039 90.000 98.525 90.000 0.141 2472.593 1.19 29 5 13.3086 9.4689 19.6518 90.000 93.212 90.000 0.118 2495.658 1.20 29 2 24.3354 4.7817 23.0937 90.000 111.770 90.000 0.145 2537.837 1.22 29 1 11.5411 9.7305 22.7352 90.000 96.281 90.000 0.144 2538.223 1.22 29 2 11.5412 9.7310 24.3466 90.000 111.831 90.000 0.145 2677.111 1.29 31 4 22.7829 7.6784 15.4541 90.000 98.008 90.000 0.141 2683.515 1.29 30 1 15.5391 7.6437 22.8367 90.000 98.380 90.000 0.135 2685.444 1.29 30 3 15.5808 7.6264 22.8519 90.000 98.516 90.000 0.130 2696.453 1.30 29 1 23.1052 5.1733 22.7008 90.000 96.412 90.000 0.116 2701.495 1.30 30 1 23.1040 5.1825 24.2980 90.000 111.789 90.000 0.130 2704.044 1.30 30 1 15.5221 7.7193 22.8030 90.000 98.239 90.000 0.140 2708.634 1.30 29 2 15.4498 7.7580 22.8255 90.000 98.088 90.000 0.144 2718.122 1.31 29 2 10.0409 19.6206 13.8712 90.000 95.933 90.000 0.141 2721.644 1.31 29 1 20.4459 5.8929 23.2408 90.000 103.601 90.000 0.122 2723.584 1.31 30 1 17.8919 7.7575 22.8414 90.000 120.785 90.000 0.126 2725.193 1.31 30 1 20.6056 7.7562 17.8885 90.000 107.596 90.000 0.139 2729.901 1.31 29 1 20.4115 5.9282 23.2434 90.000 103.925 90.000 0.149 2732.628 1.32 30 4 23.3089 5.9850 20.6607 90.000 108.542 90.000 0.149 2738.583 1.32 30 5 13.6422 17.8008 11.5510 90.000 102.501 90.000 0.137 2746.194 1.32 29 1 24.4453 5.4201 22.6151 90.000 113.580 90.000 0.118 2756.509 1.33 30 3 9.8848 12.3608 23.4951 90.000 106.216 90.000 0.118 2756.689 1.33 30 1 22.8031 12.3624 9.8843 90.000 98.375 90.000 0.109 2767.604 1.33 29 2 9.9256 12.3601 22.8285 90.000 98.808 90.000 0.109 2767.859 1.33 29 3 9.9258 12.3604 23.4592 90.000 105.911 90.000 0.129 2771.258 1.33 29 2 23.1036 5.3171 22.7007 90.000 96.402 90.000 0.142 2772.499 1.33 30 4 13.7821 9.2788 21.7243 90.000 93.645 90.000 0.148 2779.677 1.34 29 2 10.2500 13.8217 20.9800 90.000 110.739 90.000 0.140 2785.225 1.34 30 5 13.5527 21.0337 9.8836 90.000 98.674 90.000 0.127 2786.162 1.34 30 2 19.9823 6.1799 23.4045 90.000 105.420 90.000 0.143 2794.927 1.35 30 1 15.5609 21.0582 9.9112 90.000 120.619 90.000 0.088 2803.425 1.35 30 3 24.3346 5.3713 23.0945 90.000 111.766 90.000 0.138 2805.204 1.35 30 2 22.9366 5.4155 24.2487 90.000 111.355 90.000 0.137 2825.597 1.36 30 1 24.3453 5.4200 23.0700 90.000 111.842 90.000 0.126 2827.993 1.36 31 1 21.8029 8.5297 15.5585 90.000 102.211 90.000 0.137 2832.131 1.36 29 1 13.0736 11.3001 19.2761 90.000 95.995 90.000 0.133 2833.074 1.36 30 1 24.0378 6.1224 19.8729 90.000 104.378 90.000 0.150 2835.141 1.37 29 1 15.1083 13.0556 14.5565 90.000 99.093 90.000 0.095 2836.517 1.37 31 14 15.5535 8.5256 23.9971 90.000 116.950 90.000 0.094 2836.523 1.37 31 9 21.8963 8.5254 15.5543 90.000 102.340 90.000 0.141 2836.765 1.37 30 1 24.3649 5.4201 23.1914 90.000 112.144 90.000 0.149 2839.156 1.37 30 1 23.9762 6.1303 19.9611 90.000 104.601 90.000 0.135 2839.463 1.37 30 1 24.0264 6.1790 19.7790 90.000 104.761 90.000 0.123 2846.557 1.37 29 2 19.3711 11.2964 13.0807 90.000 96.023 90.000 0.138 2847.006 1.37 29 2 14.5869 13.0551 15.1303 90.000 98.849 90.000 0.133 2847.410 1.37 29 1 24.1122 6.1577 19.7999 90.000 104.402 90.000 0.143 2858.451 1.38 29 1 23.2228 6.2412 20.3482 90.000 104.250 90.000 0.128 2860.925 1.38 29 1 13.1333 11.2871 19.4292 90.000 96.618 90.000 0.130 2862.548 1.38 29 2 22.1329 11.2802 13.1483 90.000 119.306 90.000 0.120 2866.298 1.38 29 2 14.7257 13.0518 15.0763 90.000 98.431 90.000 0.130 2870.307 1.38 29 1 14.5020 17.5419 11.3283 90.000 95.127 90.000 0.116 2875.718 1.38 29 4 14.4998 17.5820 11.3253 90.000 95.119 90.000 0.140 2876.276 1.38 30 4 16.2610 8.5305 23.5019 90.000 118.081 90.000 0.140 2876.750 1.39 30 7 16.2638 8.5304 21.3785 90.000 104.089 90.000 0.128 2877.170 1.39 29 1 13.0811 11.2851 22.5066 90.000 120.006 90.000 0.124 2878.051 1.39 29 1 24.3331 5.5152 23.0901 90.000 111.755 90.000 0.120 2880.918 1.39 29 1 13.1077 11.2862 22.5185 90.000 120.140 90.000 0.120 2881.049 1.39 29 1 19.5574 11.2853 13.1091 90.000 95.282 90.000 0.146 2881.156 1.39 29 2 15.5677 13.0337 14.3482 90.000 98.254 90.000 0.139 2881.563 1.39 29 2 19.6493 11.2819 13.0633 90.000 95.702 90.000 0.142 2881.819 1.39 30 4 15.6018 13.0353 14.3190 90.000 98.272 90.000 0.119 2886.414 1.39 29 1 13.1155 11.2834 19.5957 90.000 95.530 90.000 0.148 2889.403 1.39 29 1 19.5175 11.2879 13.1679 90.000 95.132 90.000 0.115 2889.841 1.39 30 1 14.6311 12.9933 15.3489 90.000 97.957 90.000 0.136 2890.709 1.39 29 1 16.9375 8.5303 20.7431 90.000 105.305 90.000 0.136 2892.563 1.39 29 1 23.0604 8.5303 16.9427 90.000 119.785 90.000 0.120 2896.509 1.39 29 1 13.0502 11.2795 19.7510 90.000 94.944 90.000 0.132 2898.454 1.40 31 1 15.4537 12.9702 14.5934 90.000 97.734 90.000 0.096 2902.235 1.40 31 9 22.8066 8.2515 15.5915 90.000 98.459 90.000 0.143 2910.985 1.40 29 2 23.7109 13.0077 9.8831 90.000 107.256 90.000 0.143 2913.579 1.40 29 2 22.8391 13.0058 9.8875 90.000 97.240 90.000 0.122 2921.537 1.41 29 3 22.6277 10.8401 11.9470 90.000 94.469 90.000 0.139 2930.959 1.41 29 1 23.0290 5.6421 24.2468 90.000 111.512 90.000 0.134 2933.001 1.41 29 1 22.6590 10.8396 11.9731 90.000 94.165 90.000 0.138 2933.667 1.41 30 1 17.9970 7.2140 22.6346 90.000 93.340 90.000 0.136 2934.384 1.41 29 1 11.9780 10.8398 24.8558 90.000 114.598 90.000 0.104 2935.250 1.41 30 3 24.3348 5.6239 23.0938 90.000 111.765 90.000 0.148 2935.682 1.41 29 1 18.6766 6.9677 23.4925 90.000 106.206 90.000 0.132 2937.917 1.41 30 4 23.5589 13.2688 9.8150 90.000 106.754 90.000 0.124 2938.000 1.41 30 4 18.0388 7.2189 22.5978 90.000 93.235 90.000 0.131 2938.198 1.41 30 5 22.7621 13.2682 9.8159 90.000 97.644 90.000 0.141 2940.645 1.42 29 2 19.9674 13.0559 11.3276 90.000 95.249 90.000 0.144 2941.179 1.42 29 1 17.2438 8.5642 23.0209 90.000 120.103 90.000 0.144 2941.966 1.42 29 2 17.2430 8.5657 20.7187 90.000 105.975 90.000 0.137 2943.823 1.42 29 1 19.9895 13.0560 11.3240 90.000 95.067 90.000 0.107 2943.931 1.42 30 2 23.0955 5.6501 24.3023 90.000 111.826 90.000 0.142 2947.572 1.42 30 1 20.7098 8.5303 17.3935 90.000 106.411 90.000 0.137 2947.646 1.42 29 1 13.4290 11.2874 21.3125 90.000 114.156 90.000 0.137 2948.520 1.42 29 3 20.0141 11.2862 13.4288 90.000 103.581 90.000 0.115 2949.692 1.42 30 3 23.1720 5.6379 24.3655 90.000 112.080 90.000 0.141 2953.779 1.42 29 1 20.5641 8.4196 17.8866 90.000 107.488 90.000 0.136 2955.935 1.42 30 1 23.2358 5.6364 24.3922 90.000 112.287 90.000 0.143 2955.974 1.42 30 1 12.4188 9.7042 24.5567 90.000 92.777 90.000 0.141 2956.103 1.42 29 1 22.8424 8.4201 17.8934 90.000 120.801 90.000 0.147 2960.256 1.43 30 6 20.7228 8.5299 17.4836 90.000 106.692 90.000 0.093 2997.031 1.44 30 1 24.3355 5.7422 23.0946 90.000 111.771 90.000 0.144 3011.602 1.45 29 1 10.9313 13.6217 20.2675 90.000 93.699 90.000 0.147 3011.848 1.45 30 2 22.7789 8.6361 15.4593 90.000 97.960 90.000 0.138 3013.827 1.45 29 1 24.1781 5.9718 22.6805 90.000 113.028 90.000 0.119 3017.982 1.45 30 3 22.8029 8.5795 15.5938 90.000 98.404 90.000 0.150 3023.502 1.46 29 1 14.4392 11.2998 19.2994 90.000 106.224 90.000 0.135 3027.851 1.46 29 1 15.5892 8.5941 22.8544 90.000 98.556 90.000 0.146 3036.436 1.46 30 1 18.3084 7.1961 24.1312 90.000 107.241 90.000 0.137 3045.395 1.47 29 1 23.2655 13.0560 11.2848 90.000 117.322 90.000 0.142 3053.970 1.47 29 1 11.3014 12.9698 23.8517 90.000 119.128 90.000 0.135 3063.079 1.47 29 1 19.9781 6.5317 24.1421 90.000 103.514 90.000 0.116 3068.777 1.48 29 1 18.0210 7.5483 22.5944 90.000 93.166 90.000 0.142 3085.970 1.49 29 1 23.9548 9.2871 15.5473 90.000 116.849 90.000 =============================================================================== CELL PROPOSALS most frequently found : =============================================================================== Rp Vol Vol/V1 Ind Nsol a b c alpha beta gamma 0.095 2836.517 1.00 31 14 15.5535 8.5256 23.9971 90.000 116.950 90.000 0.094 2836.523 1.00 31 9 21.8963 8.5254 15.5543 90.000 102.340 90.000 0.096 2902.235 1.02 31 9 22.8066 8.2515 15.5915 90.000 98.459 90.000 0.140 2876.750 1.01 30 7 16.2638 8.5304 21.3785 90.000 104.089 90.000 0.147 2960.256 1.04 30 6 20.7228 8.5299 17.4836 90.000 106.692 90.000 0.149 2738.583 0.97 30 5 13.6422 17.8008 11.5510 90.000 102.501 90.000 0.140 2785.225 0.98 30 5 13.5527 21.0337 9.8836 90.000 98.674 90.000 0.141 2472.593 0.87 29 5 13.3086 9.4689 19.6518 90.000 93.212 90.000 0.131 2938.198 1.04 30 5 22.7621 13.2682 9.8159 90.000 97.644 90.000 0.124 2938.000 1.04 30 4 18.0388 7.2189 22.5978 90.000 93.235 90.000 0.132 2937.917 1.04 30 4 23.5589 13.2688 9.8150 90.000 106.754 90.000 0.149 2732.628 0.96 30 4 23.3089 5.9850 20.6607 90.000 108.542 90.000 0.140 2876.276 1.01 30 4 16.2610 8.5305 23.5019 90.000 118.081 90.000 0.145 2677.111 0.94 31 4 22.7829 7.6784 15.4541 90.000 98.008 90.000 0.142 2881.819 1.02 30 4 15.6018 13.0353 14.3190 90.000 98.272 90.000 0.142 2772.499 0.98 30 4 13.7821 9.2788 21.7243 90.000 93.645 90.000 0.116 2875.718 1.01 29 4 14.4998 17.5820 11.3253 90.000 95.119 90.000 0.122 2921.537 1.03 29 3 22.6277 10.8401 11.9470 90.000 94.469 90.000 0.109 2767.859 0.98 29 3 9.9258 12.3604 23.4592 90.000 105.911 90.000 0.119 3017.982 1.06 30 3 22.8029 8.5795 15.5938 90.000 98.404 90.000 0.088 2803.425 0.99 30 3 24.3346 5.3713 23.0945 90.000 111.766 90.000 0.137 2948.520 1.04 29 3 20.0141 11.2862 13.4288 90.000 103.581 90.000 0.135 2685.444 0.95 30 3 15.5808 7.6264 22.8519 90.000 98.516 90.000 0.128 2472.121 0.87 29 3 11.4066 14.0444 15.6039 90.000 98.525 90.000 0.144 2409.467 0.85 29 3 11.8209 8.5301 24.9974 90.000 107.075 90.000 0.118 2756.509 0.97 30 3 9.8848 12.3608 23.4951 90.000 106.216 90.000 0.133 2411.464 0.85 29 3 17.1997 7.0283 22.9965 90.000 119.836 90.000 0.104 2935.250 1.03 30 3 24.3348 5.6239 23.0938 90.000 111.765 90.000 0.115 2949.692 1.04 30 3 23.1720 5.6379 24.3655 90.000 112.080 90.000 0.146 2881.156 1.02 29 2 15.5677 13.0337 14.3482 90.000 98.254 90.000 0.124 2455.616 0.87 30 2 19.8655 5.3082 24.0405 90.000 104.385 90.000 0.118 2495.658 0.88 29 2 24.3354 4.7817 23.0937 90.000 111.770 90.000 0.147 3011.848 1.06 30 2 22.7789 8.6361 15.4593 90.000 97.960 90.000 0.137 2228.744 0.79 29 2 15.2576 12.9277 11.3808 90.000 96.860 90.000 0.138 2805.204 0.99 30 2 22.9366 5.4155 24.2487 90.000 111.355 90.000 0.148 2779.677 0.98 29 2 10.2500 13.8217 20.9800 90.000 110.739 90.000 0.120 2866.298 1.01 29 2 14.7257 13.0518 15.0763 90.000 98.431 90.000 0.141 2940.645 1.04 29 2 19.9674 13.0559 11.3276 90.000 95.249 90.000 0.139 2881.563 1.02 29 2 19.6493 11.2819 13.0633 90.000 95.702 90.000 0.107 2943.931 1.04 30 2 23.0955 5.6501 24.3023 90.000 111.826 90.000 0.144 2941.966 1.04 29 2 17.2430 8.5657 20.7187 90.000 105.975 90.000 0.144 2446.980 0.86 30 2 22.7840 7.0189 15.4520 90.000 98.007 90.000 0.144 2718.122 0.96 29 2 10.0409 19.6206 13.8712 90.000 95.933 90.000 0.130 2862.548 1.01 29 2 22.1329 11.2802 13.1483 90.000 119.306 90.000 0.144 2538.223 0.89 29 2 11.5412 9.7310 24.3466 90.000 111.831 90.000 0.127 2786.162 0.98 30 2 19.9823 6.1799 23.4045 90.000 105.420 90.000 0.129 2413.139 0.85 29 2 20.7558 7.0276 17.2078 90.000 105.967 90.000 0.140 2708.634 0.95 29 2 15.4498 7.7580 22.8255 90.000 98.088 90.000 0.123 2846.557 1.00 29 2 19.3711 11.2964 13.0807 90.000 96.023 90.000 0.129 2771.258 0.98 29 2 23.1036 5.3171 22.7007 90.000 96.402 90.000 0.138 2847.006 1.00 29 2 14.5869 13.0551 15.1303 90.000 98.849 90.000 0.143 2913.579 1.03 29 2 22.8391 13.0058 9.8875 90.000 97.240 90.000 0.109 2767.604 0.98 29 2 9.9256 12.3601 22.8285 90.000 98.808 90.000 0.143 2910.985 1.03 29 2 23.7109 13.0077 9.8831 90.000 107.256 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. =============================================================================== 17-Oct-2003 13 hour 37 min 18 Sec Larger volume, triclinic ================================================================= McMaille version 3.04 by A. Le Bail - 2002 - alb@cristal.org ================================================================= Using generic filename : 50-2293-tric 23-Jan-2004 8 hour 47 min 37 Sec 50-2293 tric Wavelength : 1.54180 Zeropoint : 0.0000 =============================================================================== Monte Carlo cell generation =============================================================================== Width of the columnar profile shape, W = 0.3000 Max non-indexed reflections, NIND = 2 Min/Max a,b,c, V 5.000000 15.00000 1000.000 1200.000 Min/Max volumes 1000.000 1200.000 Min/Max Rp, Rmaxref 9.9999998E-03 0.1500000 0.4000000 N of runs 20 N of MC events in cubic 200.000000000000 N of MC events in tetra/hexa 10000.0000000000 N of MC events in orthorhombic 500000.000000000 N of MC events in monoclinic 25000000.0000000 N of MC events in triclinic 1250000000.00000 WARNING - WARNING - WARNING - WARNING - WARNING EXPECTED total number of tests 2.4999999E+10 EXPECTED TOTAL CPU TIME FOR A 2.4GHz: Seconds: 1250000. Minutes: 20833.33 Hours: 347.2222 Days: 14.46759 Years: 3.9637242E-02 2-THETA d(A) Iobs W 7.838 11.2794 100.000 0.300 9.014 9.8103 35.000 0.300 10.370 8.5303 76.000 0.300 11.537 7.6699 23.000 0.300 12.431 7.1203 2.000 0.300 12.755 6.9401 2.000 0.300 13.294 6.6599 10.000 0.300 13.858 6.3901 9.000 0.300 14.839 5.9698 21.000 0.300 15.684 5.6500 69.000 0.300 16.354 5.4200 67.000 0.300 17.117 5.1801 23.000 0.300 18.368 4.8300 31.000 0.300 19.127 4.6400 7.000 0.300 20.043 4.4300 40.000 0.300 20.852 4.2599 17.000 0.300 21.463 4.1400 5.000 0.300 21.891 4.0600 15.000 0.300 23.041 3.8599 15.000 0.300 23.662 3.7600 17.000 0.300 24.591 3.6200 10.000 0.300 25.448 3.5000 8.000 0.300 25.977 3.4299 3.000 0.300 26.608 3.3500 7.000 0.300 29.380 3.0400 7.000 0.300 30.297 2.9500 1.000 0.300 31.052 2.8800 2.000 0.300 31.500 2.8400 2.000 0.300 33.054 2.7100 3.000 0.300 33.693 2.6600 2.000 0.300 34.771 2.5800 3.000 0.300 Dmin = 2.559993 23-Jan-2004 8 hour 47 min 37 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 Triclinic cells 0.112 1134.079 1.00 29 1 13.0916 10.6904 9.9374 108.843 62.884 86.319 0.125 1079.730 0.95 29 1 9.4192 11.1934 11.8474 107.350 80.469 114.965 0.128 1144.171 1.01 29 1 11.8524 10.0136 10.7317 109.278 72.997 100.668 0.133 1201.854 1.06 30 1 11.6286 10.8155 10.1134 76.584 97.026 103.083 0.134 1203.619 1.06 29 4 11.5699 9.5705 12.4945 116.812 102.631 82.039 0.135 1175.798 1.04 29 1 9.2481 12.2429 14.1841 75.105 114.296 67.424 0.137 1082.538 0.95 29 1 11.1911 9.4671 11.8320 99.856 81.214 64.936 0.139 1182.094 1.04 29 2 11.4526 8.7062 12.2514 101.257 99.026 85.798 0.139 1182.151 1.04 29 3 13.5754 11.4521 8.7058 85.803 62.280 95.432 0.147 1182.633 1.04 30 3 9.8381 10.6504 11.5360 79.240 86.146 92.677 0.147 1153.906 1.02 29 5 12.1519 11.9769 8.8217 104.475 92.604 68.349 0.148 1184.335 1.04 29 2 13.6172 11.4394 8.6966 93.485 62.262 84.328 0.148 1153.742 1.02 29 1 11.9775 8.8193 12.1538 87.404 111.665 104.468 "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. 1. 1. 1. 0.000 1.5418 13.0916 10.6904 9.9374 108.843 62.884 86.319 RECIPROCAL CELL : 0.08865 0.10211 0.12315 66.637 120.301 104.535 VOLUME (A**3) : 1134.079 NUMBER OF INDEPENDENT PARAMETERS : 7 FINAL VALUES : (STANDARD DEVIATIONS : 2nd LINE) ZERO LAMBDA A B C ALPHA BETA GAMMA 0.029 1.5418 13.0745 10.6636 9.9254 108.875 62.934 86.288 0.013 0.0000 0.0101 0.0130 0.0085 0.079 0.041 0.065 RECIPROCAL CELL : 0.08874 0.10240 0.12329 66.597 120.269 104.568 VOLUME (A**3) : 1128.513 H K L TH(OBS) TH-ZERO TH(CALC) DIFF. 1 0 0 7.838 7.867 7.846 0.021 0 1 0 9.014 9.043 9.055 -0.012 1 1 0 10.370 10.399 10.388 0.011 1 -1 1 11.537 11.566 11.562 0.003 2 0 1 13.858 13.887 13.901 -0.014 2 0 0 15.684 15.713 15.728 -0.016 1 0 -1 16.354 16.383 16.369 0.013 1 -2 1 18.368 18.397 18.413 -0.016 1 0 2 19.127 19.156 19.162 -0.006 2 -1 0 20.043 20.072 20.078 -0.006 2 2 0 20.852 20.881 20.862 0.019 0 0 2 21.891 21.920 21.915 0.005 3 -1 1 23.041 23.070 23.048 0.021 3 0 0 23.662 23.691 23.687 0.004 1 1 -2 24.591 24.620 24.637 -0.017 3 2 0 25.977 26.006 26.038 -0.032 3 0 3 29.380 29.409 29.407 0.002 3 3 0 31.500 31.529 31.516 0.012 2 0 -2 33.054 33.083 33.085 -0.003 1 2 -3 34.771 34.800 34.789 0.011 M(20) = 4.31 F(20) = 12.05 ( 0.0122, 136) Final Rp on the .prf = 0.2578110 =============================================================================== CELL PROPOSALS sorted by increasing volume : =============================================================================== Rp Vol Vol/V1 Ind Nsol a b c alpha beta gamma 0.125 1079.730 1.00 29 1 9.4192 11.1934 11.8474 107.350 80.469 114.965 0.137 1082.538 1.00 29 1 11.1911 9.4671 11.8320 99.856 81.214 64.936 0.112 1134.079 1.05 29 1 13.0916 10.6904 9.9374 108.843 62.884 86.319 0.128 1144.171 1.06 29 1 11.8524 10.0136 10.7317 109.278 72.997 100.668 0.148 1153.742 1.07 29 1 11.9775 8.8193 12.1538 87.404 111.665 104.468 0.147 1153.906 1.07 29 5 12.1519 11.9769 8.8217 104.475 92.604 68.349 0.135 1175.798 1.09 29 1 9.2481 12.2429 14.1841 75.105 114.296 67.424 0.139 1182.094 1.09 29 2 11.4526 8.7062 12.2514 101.257 99.026 85.798 0.139 1182.151 1.09 29 3 13.5754 11.4521 8.7058 85.803 62.280 95.432 0.147 1182.633 1.10 30 3 9.8381 10.6504 11.5360 79.240 86.146 92.677 0.148 1184.335 1.10 29 2 13.6172 11.4394 8.6966 93.485 62.262 84.328 0.133 1201.854 1.11 30 1 11.6286 10.8155 10.1134 76.584 97.026 103.083 0.134 1203.619 1.11 29 4 11.5699 9.5705 12.4945 116.812 102.631 82.039 =============================================================================== CELL PROPOSALS most frequently found : =============================================================================== Rp Vol Vol/V1 Ind Nsol a b c alpha beta gamma 0.147 1153.906 1.00 29 5 12.1519 11.9769 8.8217 104.475 92.604 68.349 0.134 1203.619 1.04 29 4 11.5699 9.5705 12.4945 116.812 102.631 82.039 0.139 1182.151 1.02 29 3 13.5754 11.4521 8.7058 85.803 62.280 95.432 0.147 1182.633 1.02 30 3 9.8381 10.6504 11.5360 79.240 86.146 92.677 0.139 1182.094 1.02 29 2 11.4526 8.7062 12.2514 101.257 99.026 85.798 0.148 1184.335 1.03 29 2 13.6172 11.4394 8.6966 93.485 62.262 84.328 =============================================================================== 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-Jan-2004 14 hour 22 min 38 Sec