Nothing satisfying in black-box mode (max volume being 2000A**3 in orthorhombic and monoclinic and 1000A**3 in triclinic) - therefore, one ha to try in manual mode... (see next result) Black-box mode : ================================================================= McMaille version 3.04 by A. Le Bail - 2002 - alb@cristal.org ================================================================= Using generic filename : 44-1791 21-Oct-2003 16 hour 20 min 9 Sec ICDD 44-1791 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 9.582 9.2298 23.000 0.300 9.857 8.9729 88.000 0.300 11.432 7.7400 35.000 0.300 11.629 7.6093 100.000 0.300 12.752 6.9416 6.000 0.300 13.253 6.6803 17.000 0.300 14.620 6.0586 7.000 0.300 14.820 5.9773 65.000 0.300 15.084 5.8733 35.000 0.300 15.263 5.8048 22.000 0.300 15.915 5.5684 87.000 0.300 16.183 5.4768 17.000 0.300 16.403 5.4038 6.000 0.300 17.279 5.1318 39.000 0.300 18.884 4.6991 24.000 0.300 20.086 4.4205 16.000 0.300 20.657 4.2996 18.000 0.300 21.479 4.1369 3.000 0.300 22.996 3.8673 12.000 0.300 23.493 3.7867 12.000 0.300 Dmin = 3.766700 21-Oct-2003 16 hour 20 min 9 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 0.128 1825.850 1.00 18 1 15.2334 17.9455 6.6854 90.000 92.494 90.000 0.128 1825.927 1.00 18 2 16.3667 17.9464 6.6856 90.000 111.590 90.000 0.128 1825.879 1.00 18 1 6.6861 17.9447 16.8997 90.000 115.776 90.000 0.129 1992.093 1.09 18 2 18.8980 15.2185 7.2941 90.000 108.265 90.000 0.129 1992.363 1.09 18 1 7.2945 15.2190 17.9991 90.000 94.366 90.000 0.143 1970.142 1.08 18 6 12.0766 13.8866 11.9908 90.000 101.553 90.000 "Best" cell with smallest Rp : ------------------------------ PROGRAM *** CELREF *** (J.LAUGIER & A.FILHOL 10/78) OBSERVABLE NUMBER : 13 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 15.2334 17.9455 6.6854 90.000 92.494 90.000 RECIPROCAL CELL : 0.06571 0.05572 0.14972 90.000 87.506 90.000 VOLUME (A**3) : 1825.850 NUMBER OF INDEPENDENT PARAMETERS : 5 FINAL VALUES : (STANDARD DEVIATIONS : 2nd LINE) ZERO LAMBDA A B C ALPHA BETA GAMMA 0.019 1.5418 15.2263 17.9149 6.6770 90.000 92.476 90.000 0.013 0.0000 0.0128 0.0159 0.0084 0.000 0.086 0.000 RECIPROCAL CELL : 0.06574 0.05582 0.14991 90.000 87.524 90.000 VOLUME (A**3) : 1819.646 H K L TH(OBS) TH-ZERO TH(CALC) DIFF. 0 2 0 9.857 9.876 9.874 0.002 1 2 0 11.432 11.451 11.464 -0.013 2 0 0 11.629 11.648 11.634 0.014 0 0 1 13.253 13.272 13.272 0.000 0 3 0 14.820 14.839 14.834 0.005 1 1 -1 15.084 15.103 15.102 0.001 2 2 0 15.263 15.282 15.282 0.000 1 3 0 15.915 15.934 15.943 -0.009 2 0 -1 17.279 17.298 17.298 0.000 2 3 0 18.884 18.903 18.893 0.010 3 2 0 20.086 20.105 20.122 -0.017 1 4 0 20.657 20.676 20.673 0.003 3 3 0 22.996 23.015 23.009 0.006 M(20) = 54.35 F(20) = 127.91 ( 0.0040, 39) Final Rp on the .prf = 0.2506668 =============================================================================== CELL PROPOSALS sorted by increasing volume : =============================================================================== Rp Vol Vol/V1 Ind Nsol a b c alpha beta gamma 0.128 1825.850 1.00 18 1 15.2334 17.9455 6.6854 90.000 92.494 90.000 0.128 1825.879 1.00 18 1 6.6861 17.9447 16.8997 90.000 115.776 90.000 0.128 1825.927 1.00 18 2 16.3667 17.9464 6.6856 90.000 111.590 90.000 0.143 1970.142 1.08 18 6 12.0766 13.8866 11.9908 90.000 101.553 90.000 0.129 1992.093 1.09 18 2 18.8980 15.2185 7.2941 90.000 108.265 90.000 0.129 1992.363 1.09 18 1 7.2945 15.2190 17.9991 90.000 94.366 90.000 =============================================================================== CELL PROPOSALS most frequently found : =============================================================================== Rp Vol Vol/V1 Ind Nsol a b c alpha beta gamma 0.143 1970.142 1.00 18 6 12.0766 13.8866 11.9908 90.000 101.553 90.000 0.129 1992.093 1.01 18 2 18.8980 15.2185 7.2941 90.000 108.265 90.000 0.128 1825.927 0.93 18 2 16.3667 17.9464 6.6856 90.000 111.590 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. =============================================================================== ================================================================= McMaille version 3.04 by A. Le Bail - 2002 - alb@cristal.org ================================================================= Using generic filename : 44-1791-new 23-Jan-2004 14 hour 48 min 41 Sec ICDD 44-1791 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 3.000000 20.00000 500.0000 4000.000 Min/Max volumes 500.0000 4000.000 Min/Max Rp, Rmaxref 5.0000001E-02 0.2500000 0.5000000 N of runs 10 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 5000000. EXPECTED TOTAL CPU TIME FOR A 2.4GHz: Seconds: 250.0000 Minutes: 4.166667 Hours: 6.9444440E-02 Days: 2.8935184E-03 Years: 7.9274478E-06 2-THETA d(A) Iobs W 9.582 9.2298 23.000 0.300 9.857 8.9729 88.000 0.300 11.432 7.7400 35.000 0.300 11.629 7.6093 100.000 0.300 12.752 6.9416 6.000 0.300 13.253 6.6803 17.000 0.300 14.620 6.0586 7.000 0.300 14.820 5.9773 65.000 0.300 15.084 5.8733 35.000 0.300 15.263 5.8048 22.000 0.300 15.915 5.5684 87.000 0.300 16.183 5.4768 17.000 0.300 16.403 5.4038 6.000 0.300 17.279 5.1318 39.000 0.300 18.884 4.6991 24.000 0.300 20.086 4.4205 16.000 0.300 20.657 4.2996 18.000 0.300 21.479 4.1369 3.000 0.300 22.996 3.8673 12.000 0.300 23.493 3.7867 12.000 0.300 24.187 3.6796 7.000 0.300 24.340 3.6567 7.000 0.300 24.564 3.6239 3.000 0.300 25.180 3.5366 11.000 0.300 27.150 3.2843 15.000 0.300 27.837 3.2048 7.000 0.300 28.675 3.1130 6.000 0.300 29.267 3.0514 3.000 0.300 29.513 3.0265 6.000 0.300 30.229 2.9564 9.000 0.300 Dmin = 2.936400 23-Jan-2004 14 hour 48 min 41 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 Orthorhombic cells 0.075 2484.909 1.00 29 9 11.7462 13.9009 15.2185 90.000 90.000 90.000 0.159 3395.126 1.37 28 11 12.4311 15.2186 17.9461 90.000 90.000 90.000 0.199 3649.593 1.47 28 1 13.3632 15.2185 17.9457 90.000 90.000 90.000 WARNING - WARNING - WARNING : Same solution found Nsol = 9 times, you should probably reduce the test numbers... "Best" cell with smallest Rp : ------------------------------ PROGRAM *** CELREF *** (J.LAUGIER & A.FILHOL 10/78) OBSERVABLE NUMBER : 26 ITERATION NUMBER : 10 REFINEMENT CONSTRAINTS : NO INITIAL VALUES : ZERO LAMBDA A B C ALPHA BETA GAMMA 1. 0. 1. 1. 1. 0. 0. 0. 0.000 1.5418 11.7462 13.9009 15.2185 90.000 90.000 90.000 RECIPROCAL CELL : 0.08513 0.07194 0.06571 90.000 90.000 90.000 VOLUME (A**3) : 2484.909 NUMBER OF INDEPENDENT PARAMETERS : 4 FINAL VALUES : (STANDARD DEVIATIONS : 2nd LINE) ZERO LAMBDA A B C ALPHA BETA GAMMA 0.005 1.5418 11.7386 13.8880 15.2216 90.000 90.000 90.000 0.010 0.0000 0.0068 0.0089 0.0090 0.000 0.000 0.000 RECIPROCAL CELL : 0.08519 0.07200 0.06570 90.000 90.000 90.000 VOLUME (A**3) : 2481.515 H K L TH(OBS) TH-ZERO TH(CALC) DIFF. 1 1 0 9.857 9.862 9.866 -0.003 1 1 1 11.432 11.437 11.455 -0.017 0 0 2 11.629 11.634 11.627 0.008 0 2 0 12.752 12.757 12.748 0.010 0 1 2 13.253 13.258 13.265 -0.007 1 2 0 14.820 14.825 14.822 0.003 2 0 0 15.084 15.089 15.094 -0.005 1 1 2 15.263 15.268 15.270 -0.002 1 2 1 15.915 15.920 15.930 -0.010 2 0 1 16.183 16.188 16.185 0.004 2 1 0 16.403 16.408 16.396 0.013 0 2 2 17.279 17.284 17.286 -0.002 1 2 2 18.884 18.889 18.878 0.011 1 1 3 20.086 20.091 20.108 -0.017 2 2 1 20.657 20.662 20.655 0.007 1 2 3 22.996 23.001 22.992 0.009 3 0 1 23.493 23.498 23.474 0.024 3 1 1 24.340 24.346 24.345 0.000 1 0 4 24.564 24.569 24.591 -0.022 2 3 1 25.180 25.185 25.189 -0.004 1 3 3 27.150 27.155 27.158 -0.003 1 2 4 27.837 27.842 27.791 0.051 3 2 2 28.675 28.680 28.693 -0.013 1 4 2 29.267 29.272 29.278 -0.005 3 1 3 29.513 29.518 29.537 -0.018 2 3 3 30.229 30.235 30.246 -0.011 M(20) = 17.41 F(20) = 46.01 ( 0.0089, 49) Final Rp on the .prf = 0.1538530 =============================================================================== CELL PROPOSALS sorted by increasing volume : =============================================================================== Rp Vol Vol/V1 Ind Nsol a b c alpha beta gamma 0.075 2484.909 1.00 29 9 11.7462 13.9009 15.2185 90.000 90.000 90.000 0.159 3395.126 1.37 28 11 12.4311 15.2186 17.9461 90.000 90.000 90.000 0.199 3649.593 1.47 28 1 13.3632 15.2185 17.9457 90.000 90.000 90.000 WARNING - WARNING - WARNING : Same solution found Nsol = 9 times, you should probably reduce the test numbers... "Best" cell with smallest volume : --------------------------------- PROGRAM *** CELREF *** (J.LAUGIER & A.FILHOL 10/78) OBSERVABLE NUMBER : 25 ITERATION NUMBER : 10 REFINEMENT CONSTRAINTS : NO INITIAL VALUES : ZERO LAMBDA A B C ALPHA BETA GAMMA 1. 0. 1. 1. 1. 0. 0. 0. 0.000 1.5418 11.7462 13.9009 15.2185 90.000 90.000 90.000 RECIPROCAL CELL : 0.08513 0.07194 0.06571 90.000 90.000 90.000 VOLUME (A**3) : 2484.909 NUMBER OF INDEPENDENT PARAMETERS : 4 FINAL VALUES : (STANDARD DEVIATIONS : 2nd LINE) ZERO LAMBDA A B C ALPHA BETA GAMMA -0.005 1.5418 11.7391 13.8913 15.2358 90.000 90.000 90.000 0.007 0.0000 0.0048 0.0061 0.0062 0.000 0.000 0.000 RECIPROCAL CELL : 0.08519 0.07199 0.06563 90.000 90.000 90.000 VOLUME (A**3) : 2484.512 H K L TH(OBS) TH-ZERO TH(CALC) DIFF. 1 1 0 9.862 9.858 9.864 -0.007 1 1 1 11.437 11.433 11.451 -0.018 0 0 2 11.634 11.630 11.616 0.014 0 2 0 12.757 12.753 12.745 0.008 0 1 2 13.258 13.254 13.255 -0.001 1 2 0 14.825 14.821 14.819 0.002 2 0 0 15.089 15.085 15.094 -0.009 1 1 2 15.268 15.264 15.261 0.002 1 2 1 15.920 15.916 15.926 -0.010 2 0 1 16.188 16.184 16.182 0.002 2 1 0 16.408 16.404 16.394 0.009 0 2 2 17.284 17.280 17.277 0.003 1 2 2 18.889 18.885 18.870 0.015 1 1 3 20.091 20.087 20.093 -0.006 2 2 1 20.662 20.658 20.651 0.006 2 2 2 23.001 22.997 23.018 -0.021 3 0 1 23.498 23.493 23.472 0.021 3 1 1 24.346 24.341 24.343 -0.002 1 0 4 24.569 24.565 24.570 -0.006 2 3 1 25.185 25.181 25.184 -0.003 1 3 3 27.155 27.151 27.144 0.006 2 1 4 28.680 28.676 28.667 0.008 1 4 2 29.272 29.268 29.268 0.000 3 1 3 29.518 29.514 29.526 -0.012 2 3 3 30.235 30.230 30.233 -0.003 M(20) = 19.32 F(20) = 49.24 ( 0.0083, 49) =============================================================================== CELL PROPOSALS most frequently found : =============================================================================== Rp Vol Vol/V1 Ind Nsol a b c alpha beta gamma 0.159 3395.126 1.00 28 11 12.4311 15.2186 17.9461 90.000 90.000 90.000 0.075 2484.909 0.73 29 9 11.7462 13.9009 15.2185 90.000 90.000 90.000 =============================================================================== CELLS with small Rp2 + largest number of peak indexed =============================================================================== Rp2 is on peak indexed only, and width divided by 3, while Rp is on all peaks, and large width. Rp2 Vol Vol/V1 Ind Nsol a b c alpha beta gamma =============================================================================== THE SELECTION OF THE "BEST" CELL smallest Rp ? smallest V ? highest symmetry ? etc ? DEPENDS ON YOU, EXCLUSIVELY. =============================================================================== 23-Jan-2004 14 hour 48 min 47 Sec 21-Oct-2003 19 hour 0 min 50 Sec