Problem solved with McMaille in "black-bos" mode : data : ICDD 44-1794 ! Wavelength, zeropoint and NGRID 1.54178 0.0 3 ! d(A), intensities 8.3668 6 7.5134 19 7.2937 7 6.2809 1 5.8962 12 5.6632 3 5.2867 3 4.9458 20 ! 100 4.8731 10 4.6755 2 4.5518 16 4.4779 18 4.3907 18 4.2716 14 4.1878 25 4.1414 16 4.0415 13 3.8320 21 3.7425 8 3.6297 7 3.5157 7 3.4149 2 3.2830 6 3.2213 18 3.1312 3 3.1021 8 3.0862 7 3.0244 7 2.9932 9 Result : ================================================================= McMaille version 3.04 by A. Le Bail - 2002 - alb@cristal.org ================================================================= Using generic filename : 44-1794 21-Oct-2003 16 hour 11 min 45 Sec ICDD 44-1794 Wavelength : 1.54178 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 WARNING : DATA were given as d(A) values 2-THETA d(A) Iobs W 10.573 8.3668 6.000 0.300 11.778 7.5134 19.000 0.300 12.134 7.2937 7.000 0.300 14.100 6.2809 1.000 0.300 15.025 5.8962 12.000 0.300 15.647 5.6632 3.000 0.300 16.769 5.2867 3.000 0.300 17.934 4.9458 20.000 0.300 18.204 4.8731 10.000 0.300 18.980 4.6755 2.000 0.300 19.501 4.5518 16.000 0.300 19.826 4.4779 18.000 0.300 20.224 4.3907 18.000 0.300 20.794 4.2716 14.000 0.300 21.215 4.1878 25.000 0.300 21.455 4.1414 16.000 0.300 21.992 4.0415 13.000 0.300 23.211 3.8320 21.000 0.300 23.774 3.7425 8.000 0.300 24.524 3.6297 7.000 0.300 Dmin = 3.609700 21-Oct-2003 16 hour 11 min 45 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 0.046 1789.126 1.00 20 13 15.6384 10.0857 11.8085 90.000 106.135 90.000 0.046 1788.953 1.00 20 2 16.7724 10.0854 11.8080 90.000 116.410 90.000 0.129 1934.732 1.08 19 1 17.5696 7.3279 15.5573 90.000 104.999 90.000 0.130 1967.876 1.10 18 2 15.6609 14.2869 8.9859 90.000 101.828 90.000 0.131 1968.076 1.10 18 1 16.3822 14.2867 8.9870 90.000 110.664 90.000 0.145 1812.706 1.01 20 4 15.9824 10.0010 11.8248 90.000 106.450 90.000 0.145 1812.788 1.01 20 1 16.9764 10.0008 11.8256 90.000 115.456 90.000 0.146 1976.886 1.10 18 3 16.4222 14.2932 8.9806 90.000 110.312 90.000 WARNING - WARNING - WARNING : Same solution found Nsol = 13 times, you should probably reduce the test numbers... Triclinic cells 0.113 956.724 1.00 19 1 11.7153 10.1462 9.4682 118.232 99.961 95.303 0.115 913.308 0.95 19 3 9.9932 8.7319 10.9185 75.571 92.087 98.178 0.115 951.053 0.99 19 2 11.4780 9.8953 8.4771 90.117 98.869 88.696 0.116 961.491 1.00 18 1 12.1457 10.5255 9.9088 60.710 116.865 92.877 0.118 999.501 1.04 19 1 12.3839 10.9683 9.7633 62.200 109.473 78.372 0.119 924.418 0.97 18 1 11.9311 8.4342 10.7042 60.257 91.721 98.283 0.122 980.460 1.02 19 4 10.4594 11.0531 9.0060 84.715 77.816 103.101 0.122 988.008 1.03 18 3 10.2043 11.1350 9.1916 82.720 98.636 76.145 0.124 958.049 1.00 18 1 10.6169 11.1719 9.3408 78.785 62.463 90.212 0.125 945.400 0.99 19 2 11.4679 9.8446 8.4778 88.949 98.857 91.132 0.126 916.692 0.96 18 1 12.4697 9.9089 9.4642 119.645 68.499 112.318 0.128 961.033 1.00 18 1 8.7211 11.2472 10.3352 86.529 106.978 97.490 0.130 952.528 1.00 18 1 10.3733 11.1693 9.2625 107.230 68.966 100.933 0.130 948.549 0.99 19 6 8.6199 11.2293 10.1968 90.027 104.582 96.544 0.131 860.513 0.90 18 1 9.3971 9.8350 10.5044 87.971 103.251 66.880 0.131 896.997 0.94 18 1 12.4482 9.9065 9.4260 119.069 65.881 89.789 0.132 943.357 0.99 18 1 11.3225 9.9485 10.0042 65.243 69.817 90.901 0.133 840.880 0.88 19 1 9.7620 10.5496 9.4082 70.644 67.763 77.131 0.133 979.894 1.02 18 2 12.2317 9.5906 9.4287 109.493 109.829 85.760 0.135 965.164 1.01 18 1 11.6160 9.8568 9.9206 113.900 90.097 109.678 0.137 971.556 1.02 19 1 11.9298 9.7939 8.5665 97.968 78.878 88.924 0.138 943.748 0.99 18 1 12.5851 10.3569 9.1602 109.284 111.221 105.486 0.139 895.828 0.94 18 1 12.4365 9.4181 9.7985 117.953 113.238 65.951 0.139 959.520 1.00 19 1 11.7238 8.6090 9.8812 94.452 89.968 105.155 0.139 934.063 0.98 19 1 10.5263 10.5959 8.6308 95.472 77.249 89.284 0.140 984.664 1.03 18 1 12.1453 9.5037 10.7570 118.774 69.839 86.935 0.141 984.543 1.03 18 1 12.3566 10.3714 9.5014 114.605 72.738 116.098 0.141 952.914 1.00 18 2 11.3326 10.0276 8.5671 100.631 84.977 92.229 0.142 983.260 1.03 18 1 11.6419 8.7750 10.6839 99.778 109.969 99.047 0.143 908.679 0.95 18 1 11.2787 10.0423 9.3890 66.965 70.823 73.270 0.144 963.202 1.01 19 1 11.5914 10.2128 9.8022 114.412 90.398 111.807 0.144 964.635 1.01 18 1 9.9238 10.6057 10.8498 93.734 100.262 119.273 0.145 988.340 1.03 19 1 11.0902 11.0699 9.8564 60.126 108.328 104.992 0.145 868.261 0.91 18 1 9.8751 11.2923 9.0574 108.641 77.662 114.303 0.146 937.588 0.98 19 1 10.5280 8.6306 10.6338 84.288 89.168 102.607 0.148 872.786 0.91 19 2 9.8685 10.5640 8.7745 75.589 80.990 91.686 0.148 947.099 0.99 18 1 8.5569 11.0740 10.3257 90.120 103.424 84.479 0.150 938.703 0.98 18 1 11.7408 9.6692 8.3537 97.244 86.492 91.887 "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 1.5418 15.6384 10.0857 11.8085 90.000 106.135 90.000 RECIPROCAL CELL : 0.06657 0.09915 0.08816 90.000 73.865 90.000 VOLUME (A**3) : 1789.126 NUMBER OF INDEPENDENT PARAMETERS : 5 FINAL VALUES : (STANDARD DEVIATIONS : 2nd LINE) ZERO LAMBDA A B C ALPHA BETA GAMMA -0.008 1.5418 15.6367 10.0905 11.8092 90.000 106.165 90.000 0.014 0.0000 0.0141 0.0080 0.0098 0.000 0.033 0.000 RECIPROCAL CELL : 0.06658 0.09910 0.08817 90.000 73.835 90.000 VOLUME (A**3) : 1789.615 H K L TH(OBS) TH-ZERO TH(CALC) DIFF. 1 1 0 10.573 10.565 10.562 0.003 2 0 0 11.778 11.770 11.785 -0.015 1 1 -1 12.134 12.126 12.122 0.004 1 1 1 14.100 14.092 14.086 0.006 2 1 -1 15.025 15.017 15.032 -0.015 0 0 2 15.647 15.639 15.625 0.014 2 0 -2 16.769 16.761 16.763 -0.002 0 1 2 17.934 17.926 17.941 -0.016 1 0 2 18.204 18.196 18.194 0.002 2 1 -2 18.980 18.972 18.944 0.028 1 2 -1 19.501 19.493 19.493 0.000 3 1 0 19.826 19.818 19.796 0.021 1 1 2 20.224 20.216 20.227 -0.011 1 2 1 20.794 20.786 20.786 0.000 2 2 0 21.215 21.207 21.215 -0.008 2 2 -1 21.455 21.447 21.446 0.001 3 1 -2 21.992 21.984 21.989 -0.005 2 0 -3 23.211 23.203 23.207 -0.005 2 2 1 23.774 23.766 23.763 0.003 4 0 -2 24.524 24.516 24.520 -0.004 M(20) = 20.09 F(20) = 47.40 ( 0.0081, 52) Final Rp on the .prf = 0.1715302 =============================================================================== CELL PROPOSALS sorted by increasing volume : =============================================================================== Rp Vol Vol/V1 Ind Nsol a b c alpha beta gamma 0.133 840.880 1.00 19 1 9.7620 10.5496 9.4082 70.644 67.763 77.131 0.131 860.513 1.02 18 1 9.3971 9.8350 10.5044 87.971 103.251 66.880 0.145 868.261 1.03 18 1 9.8751 11.2923 9.0574 108.641 77.662 114.303 0.148 872.786 1.04 19 2 9.8685 10.5640 8.7745 75.589 80.990 91.686 0.139 895.828 1.07 18 1 12.4365 9.4181 9.7985 117.953 113.238 65.951 0.131 896.997 1.07 18 1 12.4482 9.9065 9.4260 119.069 65.881 89.789 0.143 908.679 1.08 18 1 11.2787 10.0423 9.3890 66.965 70.823 73.270 0.115 913.308 1.09 19 3 9.9932 8.7319 10.9185 75.571 92.087 98.178 0.126 916.692 1.09 18 1 12.4697 9.9089 9.4642 119.645 68.499 112.318 0.119 924.418 1.10 18 1 11.9311 8.4342 10.7042 60.257 91.721 98.283 0.139 934.063 1.11 19 1 10.5263 10.5959 8.6308 95.472 77.249 89.284 0.146 937.588 1.12 19 1 10.5280 8.6306 10.6338 84.288 89.168 102.607 0.150 938.703 1.12 18 1 11.7408 9.6692 8.3537 97.244 86.492 91.887 0.132 943.357 1.12 18 1 11.3225 9.9485 10.0042 65.243 69.817 90.901 0.138 943.748 1.12 18 1 12.5851 10.3569 9.1602 109.284 111.221 105.486 0.125 945.400 1.12 19 2 11.4679 9.8446 8.4778 88.949 98.857 91.132 0.148 947.099 1.13 18 1 8.5569 11.0740 10.3257 90.120 103.424 84.479 0.130 948.549 1.13 19 6 8.6199 11.2293 10.1968 90.027 104.582 96.544 0.115 951.053 1.13 19 2 11.4780 9.8953 8.4771 90.117 98.869 88.696 0.130 952.528 1.13 18 1 10.3733 11.1693 9.2625 107.230 68.966 100.933 0.141 952.914 1.13 18 2 11.3326 10.0276 8.5671 100.631 84.977 92.229 0.113 956.724 1.14 19 1 11.7153 10.1462 9.4682 118.232 99.961 95.303 0.124 958.049 1.14 18 1 10.6169 11.1719 9.3408 78.785 62.463 90.212 0.139 959.520 1.14 19 1 11.7238 8.6090 9.8812 94.452 89.968 105.155 0.128 961.033 1.14 18 1 8.7211 11.2472 10.3352 86.529 106.978 97.490 0.116 961.491 1.14 18 1 12.1457 10.5255 9.9088 60.710 116.865 92.877 0.144 963.202 1.15 19 1 11.5914 10.2128 9.8022 114.412 90.398 111.807 0.144 964.635 1.15 18 1 9.9238 10.6057 10.8498 93.734 100.262 119.273 0.135 965.164 1.15 18 1 11.6160 9.8568 9.9206 113.900 90.097 109.678 0.137 971.556 1.16 19 1 11.9298 9.7939 8.5665 97.968 78.878 88.924 0.133 979.894 1.17 18 2 12.2317 9.5906 9.4287 109.493 109.829 85.760 0.122 980.460 1.17 19 4 10.4594 11.0531 9.0060 84.715 77.816 103.101 0.142 983.260 1.17 18 1 11.6419 8.7750 10.6839 99.778 109.969 99.047 0.141 984.543 1.17 18 1 12.3566 10.3714 9.5014 114.605 72.738 116.098 0.140 984.664 1.17 18 1 12.1453 9.5037 10.7570 118.774 69.839 86.935 0.122 988.008 1.17 18 3 10.2043 11.1350 9.1916 82.720 98.636 76.145 0.145 988.340 1.18 19 1 11.0902 11.0699 9.8564 60.126 108.328 104.992 0.118 999.501 1.19 19 1 12.3839 10.9683 9.7633 62.200 109.473 78.372 0.046 1788.953 2.13 20 2 16.7724 10.0854 11.8080 90.000 116.410 90.000 0.046 1789.126 2.13 20 13 15.6384 10.0857 11.8085 90.000 106.135 90.000 0.145 1812.706 2.16 20 4 15.9824 10.0010 11.8248 90.000 106.450 90.000 0.145 1812.788 2.16 20 1 16.9764 10.0008 11.8256 90.000 115.456 90.000 0.129 1934.732 2.30 19 1 17.5696 7.3279 15.5573 90.000 104.999 90.000 0.130 1967.876 2.34 18 2 15.6609 14.2869 8.9859 90.000 101.828 90.000 0.131 1968.076 2.34 18 1 16.3822 14.2867 8.9870 90.000 110.664 90.000 0.146 1976.886 2.35 18 3 16.4222 14.2932 8.9806 90.000 110.312 90.000 =============================================================================== CELL PROPOSALS most frequently found : =============================================================================== Rp Vol Vol/V1 Ind Nsol a b c alpha beta gamma 0.046 1789.126 1.00 20 13 15.6384 10.0857 11.8085 90.000 106.135 90.000 0.130 948.549 0.53 19 6 8.6199 11.2293 10.1968 90.027 104.582 96.544 0.122 980.460 0.55 19 4 10.4594 11.0531 9.0060 84.715 77.816 103.101 0.145 1812.706 1.01 20 4 15.9824 10.0010 11.8248 90.000 106.450 90.000 0.146 1976.886 1.10 18 3 16.4222 14.2932 8.9806 90.000 110.312 90.000 0.122 988.008 0.55 18 3 10.2043 11.1350 9.1916 82.720 98.636 76.145 0.115 913.308 0.51 19 3 9.9932 8.7319 10.9185 75.571 92.087 98.178 0.046 1788.953 1.00 20 2 16.7724 10.0854 11.8080 90.000 116.410 90.000 0.115 951.053 0.53 19 2 11.4780 9.8953 8.4771 90.117 98.869 88.696 0.148 872.786 0.49 19 2 9.8685 10.5640 8.7745 75.589 80.990 91.686 0.141 952.914 0.53 18 2 11.3326 10.0276 8.5671 100.631 84.977 92.229 0.133 979.894 0.55 18 2 12.2317 9.5906 9.4287 109.493 109.829 85.760 0.125 945.400 0.53 19 2 11.4679 9.8446 8.4778 88.949 98.857 91.132 0.130 1967.876 1.10 18 2 15.6609 14.2869 8.9859 90.000 101.828 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 0.139 1788.953 1.00 20 2 16.7724 10.0854 11.8080 90.000 116.410 90.000 0.140 1789.126 1.00 20 13 15.6384 10.0857 11.8085 90.000 106.135 90.000 0.257 951.053 0.53 18 2 11.4780 9.8953 8.4771 90.117 98.869 88.696 =============================================================================== THE SELECTION OF THE "BEST" CELL smallest Rp ? smallest V ? highest symmetry ? etc ? DEPENDS ON YOU, EXCLUSIVELY. =============================================================================== 21-Oct-2003 19 hour 23 min 52 Sec Manual mode with 36 hkl Data : ICDD 44-1794 ! Wavelength, zeropoint, Ngrid 1.541780 0.0000 0 ! Codes for symmetry 0 0 0 0 1 0 ! W, Nind 0.300 2 !Pmin, Pmax, Vmin, Vmax, Rmin, Rmax, Rmaxref 10. 20. 1500. 2000. 0.02 0.15 0.40 ! Ntests, Nruns 2000000 10 ! d(A), Intensity 8.3668 6 7.5134 19 7.2937 7 6.2809 1 5.8962 12 5.6632 3 5.2867 3 4.9458 20 ! 100 4.8731 10 4.6755 2 4.5518 16 4.4779 18 4.3907 18 4.2716 14 4.1878 25 4.1414 16 4.0415 13 3.8320 21 3.7425 8 3.6297 7 3.5157 7 3.4149 2 3.2830 6 3.2213 18 3.1312 3 3.1021 8 3.0862 7 3.0244 7 2.9932 9 2.8932 4 2.8425 5 2.8248 5 2.7577 1 2.6626 4 2.6167 4 2.5852 2 Result : ================================================================= McMaille version 3.04 by A. Le Bail - 2002 - alb@cristal.org ================================================================= Using generic filename : 44-1794-new 30-Oct-2003 14 hour 59 min 57 Sec ICDD 44-1794 Wavelength : 1.54178 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 10.00000 20.00000 1500.000 2000.000 Min/Max volumes 1500.000 2000.000 Min/Max Rp, Rmaxref 2.0000000E-02 0.1500000 0.4000000 N of MC events, N of runs 2000000. 10 WARNING - WARNING - WARNING - WARNING - WARNING EXPECTED total number of tests 2.0000000E+07 EXPECTED TOTAL CPU TIME FOR A 2.4GHz: Seconds: 1000.000 Minutes: 16.66667 Hours: 0.2777778 Days: 1.1574074E-02 Years: 3.1709791E-05 WARNING : DATA were given as d(A) values 2-THETA d(A) Iobs W 10.573 8.3668 6.000 0.300 11.778 7.5134 19.000 0.300 12.134 7.2937 7.000 0.300 14.100 6.2809 1.000 0.300 15.025 5.8962 12.000 0.300 15.647 5.6632 3.000 0.300 16.769 5.2867 3.000 0.300 17.934 4.9458 20.000 0.300 18.204 4.8731 10.000 0.300 18.980 4.6755 2.000 0.300 19.501 4.5518 16.000 0.300 19.826 4.4779 18.000 0.300 20.224 4.3907 18.000 0.300 20.794 4.2716 14.000 0.300 21.215 4.1878 25.000 0.300 21.455 4.1414 16.000 0.300 21.992 4.0415 13.000 0.300 23.211 3.8320 21.000 0.300 23.774 3.7425 8.000 0.300 24.524 3.6297 7.000 0.300 25.332 3.5157 7.000 0.300 26.093 3.4149 2.000 0.300 27.161 3.2830 6.000 0.300 27.692 3.2213 18.000 0.300 28.505 3.1312 3.000 0.300 28.778 3.1021 8.000 0.300 28.930 3.0862 7.000 0.300 29.534 3.0244 7.000 0.300 29.849 2.9932 9.000 0.300 30.906 2.8932 4.000 0.300 31.472 2.8425 5.000 0.300 31.674 2.8248 5.000 0.300 32.466 2.7577 1.000 0.300 33.659 2.6626 4.000 0.300 34.268 2.6167 4.000 0.300 34.698 2.5852 2.000 0.300 Dmin = 2.565200 30-Oct-2003 14 hour 59 min 57 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 0.061 1787.885 1.00 36 7 11.8080 10.0857 16.7628 90.000 116.416 90.000 0.061 1787.616 1.00 36 13 15.6294 10.0856 11.8077 90.000 106.171 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 : 35 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 11.8080 10.0857 16.7628 90.000 116.416 90.000 RECIPROCAL CELL : 0.09456 0.09915 0.06661 90.000 63.584 90.000 VOLUME (A**3) : 1787.883 NUMBER OF INDEPENDENT PARAMETERS : 5 FINAL VALUES : (STANDARD DEVIATIONS : 2nd LINE) ZERO LAMBDA A B C ALPHA BETA GAMMA 0.008 1.5418 11.7961 10.0856 16.7426 90.000 116.382 90.000 0.009 0.0000 0.0050 0.0041 0.0083 0.000 0.021 0.000 RECIPROCAL CELL : 0.09463 0.09915 0.06667 90.000 63.618 90.000 VOLUME (A**3) : 1784.432 H K L TH(OBS) TH-ZERO TH(CALC) DIFF. 0 1 1 10.573 10.581 10.570 0.012 0 0 2 11.778 11.786 11.800 -0.014 1 1 0 12.134 12.142 12.130 0.012 1 1 -2 14.100 14.108 14.101 0.007 1 1 1 15.025 15.033 15.044 -0.011 2 0 -2 15.647 15.655 15.645 0.010 2 0 0 16.769 16.777 16.779 -0.001 2 1 -2 17.934 17.943 17.961 -0.019 2 0 -3 18.204 18.212 18.220 -0.008 2 1 0 18.980 18.989 18.960 0.028 1 2 0 19.501 19.509 19.504 0.006 0 1 3 19.826 19.834 19.819 0.015 2 1 -3 20.224 20.232 20.252 -0.020 1 2 -2 20.794 20.802 20.802 0.001 0 2 2 21.215 21.223 21.231 -0.008 1 2 1 21.455 21.464 21.460 0.004 2 1 1 21.992 22.001 22.008 -0.007 3 0 -1 23.211 23.219 23.231 -0.012 1 2 -3 23.774 23.782 23.785 -0.003 2 0 2 24.524 24.532 24.544 -0.012 0 1 4 25.332 25.341 25.340 0.001 2 1 2 26.093 26.101 26.110 -0.008 0 3 1 27.161 27.169 27.182 -0.013 1 3 -1 27.692 27.700 27.677 0.023 3 0 1 28.505 28.513 28.486 0.028 3 2 -2 28.778 28.786 28.798 -0.011 1 2 3 28.930 28.938 28.946 -0.008 2 0 3 29.534 29.542 29.554 -0.011 3 1 1 29.849 29.857 29.859 -0.002 2 3 -2 30.906 30.914 30.931 -0.016 3 2 -4 31.472 31.480 31.470 0.010 4 0 -1 31.674 31.682 31.670 0.012 1 2 -5 32.466 32.474 32.450 0.024 3 2 1 33.659 33.667 33.675 -0.007 1 3 -4 34.268 34.276 34.277 -0.001 M(20) = 15.79 F(20) = 37.72 ( 0.0104, 51) Final Rp on the .prf = 0.1860677 =============================================================================== CELL PROPOSALS sorted by increasing volume : =============================================================================== Rp Vol Vol/V1 Ind Nsol a b c alpha beta gamma 0.061 1787.616 1.00 36 13 15.6294 10.0856 11.8077 90.000 106.171 90.000 0.061 1787.885 1.00 36 7 11.8080 10.0857 16.7628 90.000 116.416 90.000 WARNING - WARNING - WARNING : Same solution found Nsol = 13 times, you should probably reduce the test numbers... "Best" cell with smallest volume : --------------------------------- PROGRAM *** CELREF *** (J.LAUGIER & A.FILHOL 10/78) OBSERVABLE NUMBER : 35 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 15.6294 10.0856 11.8077 90.000 106.171 90.000 RECIPROCAL CELL : 0.06662 0.09915 0.08818 90.000 73.829 90.000 VOLUME (A**3) : 1787.615 NUMBER OF INDEPENDENT PARAMETERS : 5 FINAL VALUES : (STANDARD DEVIATIONS : 2nd LINE) ZERO LAMBDA A B C ALPHA BETA GAMMA -0.021 1.5418 15.6436 10.0904 11.8142 90.000 106.184 90.000 0.011 0.0000 0.0094 0.0049 0.0071 0.000 0.031 0.000 RECIPROCAL CELL : 0.06656 0.09910 0.08814 90.000 73.816 90.000 VOLUME (A**3) : 1790.959 H K L TH(OBS) TH-ZERO TH(CALC) DIFF. 1 1 0 10.581 10.560 10.561 -0.001 2 0 0 11.786 11.765 11.781 -0.016 1 1 -1 12.142 12.121 12.119 0.002 1 1 1 14.108 14.087 14.084 0.003 2 1 -1 15.033 15.012 15.027 -0.015 0 0 2 15.655 15.634 15.620 0.014 2 0 -2 16.777 16.756 16.754 0.002 0 1 2 17.943 17.921 17.937 -0.016 1 0 2 18.212 18.191 18.189 0.001 2 1 -2 18.989 18.967 18.936 0.031 1 2 -1 19.509 19.488 19.491 -0.003 3 1 0 19.834 19.813 19.791 0.022 1 1 2 20.232 20.211 20.223 -0.012 1 2 1 20.802 20.781 20.785 -0.004 2 2 0 21.223 21.202 21.213 -0.011 2 2 -1 21.464 21.442 21.443 0.000 3 1 -2 22.001 21.979 21.978 0.001 2 0 -3 23.219 23.198 23.196 0.002 2 2 1 23.782 23.761 23.761 0.000 4 0 -2 24.532 24.511 24.507 0.004 4 1 0 25.341 25.319 25.301 0.018 4 1 -2 26.101 26.080 26.073 0.007 1 3 0 27.169 27.148 27.168 -0.020 0 3 1 27.700 27.678 27.661 0.017 5 0 -1 28.513 28.492 28.531 -0.039 1 3 1 28.787 28.765 28.771 -0.006 4 2 -1 28.938 28.917 28.911 0.005 5 0 -2 29.542 29.521 29.507 0.014 4 1 -3 29.857 29.836 29.817 0.019 0 3 2 30.914 30.893 30.906 -0.013 1 2 3 31.480 31.458 31.429 0.029 1 1 -4 31.682 31.661 31.692 -0.031 5 0 -3 32.474 32.452 32.482 -0.029 4 2 -3 33.667 33.646 33.633 0.013 3 3 1 34.276 34.254 34.244 0.011 M(20) = 20.22 F(20) = 47.89 ( 0.0080, 52) =============================================================================== CELL PROPOSALS most frequently found : =============================================================================== Rp Vol Vol/V1 Ind Nsol a b c alpha beta gamma 0.061 1787.616 1.00 36 13 15.6294 10.0856 11.8077 90.000 106.171 90.000 0.061 1787.885 1.00 36 7 11.8080 10.0857 16.7628 90.000 116.416 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 0.181 1787.885 1.00 35 7 11.8080 10.0857 16.7628 90.000 116.416 90.000 0.179 1787.616 1.00 35 13 15.6294 10.0856 11.8077 90.000 106.171 90.000 =============================================================================== THE SELECTION OF THE "BEST" CELL smallest Rp ? smallest V ? highest symmetry ? etc ? DEPENDS ON YOU, EXCLUSIVELY. =============================================================================== 30-Oct-2003 15 hour 5 min 39 Sec