Operator: A. Le Bail February 2004 Program: DICVOL91 ICDD 46-1964 Indexing benchmark B-2 20 2 0 0 0 0 1 0 20. 20. 20. 800. 1200. 90. 120. 1.5418 0. 0. 0. 0.05 0. 0. 13.601 14.757 15.492 16.463 17.419 18.925 19.730 20.131 20.841 22.508 23.224 23.614 23.979 25.085 25.650 26.796 27.407 28.262 29.724 31.220 1 -------------------------------------------------------------------- | ICDD 46-1964 Indexing benchmark B-2 | -------------------------------------------------------------------- INPUT DATA ********** EXPERIMENTAL EXPERIMENTAL 2-THETA ERROR 13.601 0.050 14.757 0.050 15.492 0.050 16.463 0.050 17.419 0.050 18.925 0.050 19.730 0.050 20.131 0.050 20.841 0.050 22.508 0.050 23.224 0.050 23.614 0.050 23.979 0.050 25.085 0.050 25.650 0.050 26.796 0.050 27.407 0.050 28.262 0.050 29.724 0.050 31.220 0.050 ****************************************** ------- PARAMETER LIMITS -------- -------- VOLUME LIMITS --------- | | | | | A MAXIMUM = 20.00 A | | | | B MAXIMUM = 20.00 A | | VOLUME MINIMUM = 800.00 A**3 | | C MAXIMUM = 20.00 A | | | | BETA MINIMUM = 90.00 Deg. | | VOLUME MAXIMUM = 1200.00 A**3 | | BETA MAXIMUM = 120.00 Deg. | | | | | | | ----------------------------------- ---------------------------------- WAVELENGTH = 1.541800 LOWER FIGURE OF MERIT REQUIRED FOR PRINTED SOLUTION(S) : M( 20) = 5.0 ************************************************************ ** ** ** ATTENTION : VOSDONNEES SONT-ELLES IRREPROCHABLES ? ** ** WARNING : ARE YOUR DATA IRREPROACHABLE ? ** ** ** ************************************************************ SEARCH OF MONOCLINIC SOLUTION(S) ******************************** MONOCLINIC SYSTEM ----------------- SEARCH OF MONOCLINIC SOLUTION(S) WITHIN THE LIMITS ON LINEAR PARAMETERS *********************************************************************** (SLIGHT TOLERANCE ACCEPTED): A MAX= 13.568 B MAX= 13.568 C MAX= 13.568 VOLUME DOMAIN BEING SCANNED : =========================== LOWER BOUND = 800.00 A**3 HIGHER BOUND = 1200.00 A**3 ANGLE RANGE SCANNED : BETA MIN= 90.000 Deg. BETA MAX= 95.000 Deg. ANGLE RANGE SCANNED : BETA MIN= 95.000 Deg. BETA MAX=100.000 Deg. ANGLE RANGE SCANNED : BETA MIN=100.000 Deg. BETA MAX=105.000 Deg. ANGLE RANGE SCANNED : BETA MIN=105.000 Deg. BETA MAX=110.000 Deg. ANGLE RANGE SCANNED : BETA MIN=110.000 Deg. BETA MAX=115.000 Deg. ANGLE RANGE SCANNED : BETA MIN=115.000 Deg. BETA MAX=120.000 Deg. ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 3712 3078 369 22 0 0 0 NO SOLUTION EXTENSION OF THE SEARCH OF MONOCLINIC SOLUTION(S) WITHIN THE LIMITS ON LINEAR PARAMETERS : A MAX = 20.000 B MAX = 20.000 C MAX = 20.000 VOLUME DOMAIN BEING SCANNED : =========================== LOWER BOUND = 800.00 A**3 HIGHER BOUND = 1200.00 A**3 ANGLE RANGE SCANNED : BETA MIN= 90.000 Deg. BETA MAX= 95.000 Deg. M O N O C L I N I C S Y S T E M DIRECT PARAMETERS : A= 8.8494 B=16.3743 C= 7.1232 BETA= 93.771 VOLUME=1029.95 STANDARD DEVIATIONS : 0.0070 0.0164 0.0058 0.079 H K L DOBS DCAL DOBS-DCAL QOBS QCAL 2TH.OBS 2TH.CAL DIF.2TH. 0 1 1 6.51028 6.52003 -0.00975 0.023590.02352 13.601 13.581 0.020 1 2 0 6.00280 6.00369 -0.00090 0.027750.02774 14.757 14.755 0.002 1 0 -1 5.71962 5.72386 -0.00425 0.030570.03052 15.492 15.480 0.012 1 0 1 5.38439 5.36715 0.01724 0.034490.03471 16.463 16.516 -0.053 1 1 -1 5.40325 -0.01886 0.03425 16.405 0.058 0 2 1 5.36732 0.01708 0.03471 16.516 -0.053 1 1 1 5.09098 5.10016 -0.00918 0.038580.03844 17.419 17.387 0.032 1 2 -1 4.68911 4.69110 -0.00198 0.045480.04544 18.925 18.917 0.008 1 2 1 4.49958 4.48862 0.01095 0.049390.04963 19.730 19.779 -0.049 2 0 0 4.41084 4.41513 -0.00429 0.051400.05130 20.131 20.111 0.020 2 1 0 4.26215 4.26288 -0.00073 0.055050.05503 20.841 20.837 0.004 1 3 -1 3.95012 3.95008 0.00004 0.064090.06409 22.508 22.508 0.000 1 3 1 3.82993 3.82690 0.00302 0.068170.06828 23.224 23.243 -0.019 2 1 -1 3.76755 3.76273 0.00483 0.070450.07063 23.614 23.645 -0.031 1 4 0 3.71102 3.71391 -0.00289 0.072610.07250 23.979 23.960 0.019 0 0 2 3.54986 3.55391 -0.00405 0.079360.07917 25.085 25.056 0.029 2 1 1 3.55750 -0.00765 0.07901 25.030 0.055 0 4 1 3.54733 0.00252 0.07947 25.103 -0.018 0 1 2 3.47293 3.47305 -0.00012 0.082910.08290 25.650 25.649 0.001 1 4 -1 3.32695 3.32968 -0.00273 0.090350.09020 26.796 26.774 0.022 2 2 1 3.32956 -0.00262 0.09020 26.775 0.021 0 2 2 3.25415 3.26002 -0.00587 0.094430.09409 27.407 27.357 0.050 1 4 1 3.25490 -0.00075 0.09439 27.401 0.006 1 1 2 3.15762 3.16352 -0.00590 0.100300.09992 28.262 28.208 0.054 2 3 -1 3.15490 0.00272 0.10047 28.287 -0.025 1 2 2 3.00555 3.00001 0.00555 0.110700.11111 29.724 29.780 -0.056 2 4 0 3.00185 0.00371 0.11097 29.762 -0.038 1 3 -2 2.86486 2.87035 -0.00549 0.121840.12137 31.220 31.159 0.061 2 0 -2 2.86193 0.00293 0.12209 31.253 -0.033 * NUMBER OF LINES .- INPUT DATA = 20 .- CALCULATED = 54 * MEAN ABSOLUTE DISCREPANCIES =0.1142E-03 =0.2046E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 20) = 9.9 (REF. 4) 2.- F( 20) = 18.1(0.0205, 54) (REF. 5) --------- ANGLE RANGE SCANNED : BETA MIN= 95.000 Deg. BETA MAX=100.000 Deg. ANGLE RANGE SCANNED : BETA MIN=100.000 Deg. BETA MAX=105.000 Deg. ANGLE RANGE SCANNED : BETA MIN=105.000 Deg. BETA MAX=110.000 Deg. ANGLE RANGE SCANNED : BETA MIN=110.000 Deg. BETA MAX=115.000 Deg. ANGLE RANGE SCANNED : BETA MIN=115.000 Deg. BETA MAX=120.000 Deg. ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 5365 4670 754 65 21 2 1 END OF SEARCH FOR MONOCLINIC SOLUTIONS ************************************** --- CALCULATION TIME FOR SEARCH DOWN TO MONOCLINIC SYMMETRY : 3.100 SEC. --- T O T A L CALCULATION TIME : 3.1000 SEC. DICVOL91 : USEFUL REFERENCES -------- * LOUER, D. & LOUER, M. (1972). J. APPL. CRYST. 5, 271-275. * BOULTIF, A. & LOUER, D. (1991). J. APPL. CRYST. 24, 987-993.