Operator: A. Le Bail February 2004 Program: DICVOL91 ICDD 46-1964 Indexing benchmark D-2 20 2 0 0 0 0 1 0 20. 20. 20. 800. 1200. 90. 120. 1.5418 0. 0. 0. 0.05 0. -0.10 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 D-2 | -------------------------------------------------------------------- INPUT DATA ********** EXPERIMENTAL EXPERIMENTAL 2-THETA ERROR 13.501 0.050 14.657 0.050 15.392 0.050 16.363 0.050 17.319 0.050 18.825 0.050 19.630 0.050 20.031 0.050 20.741 0.050 22.408 0.050 23.124 0.050 23.514 0.050 23.879 0.050 24.985 0.050 25.550 0.050 26.696 0.050 27.307 0.050 28.162 0.050 29.624 0.050 31.120 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= 13.665 B MAX= 13.665 C MAX= 13.665 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 : 3793 2975 429 39 6 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= 8.8951 B=16.4337 C= 7.1582 BETA= 93.733 VOLUME=1044.15 STANDARD DEVIATIONS : 0.0071 0.0146 0.0061 0.077 H K L DOBS DCAL DOBS-DCAL QOBS QCAL 2TH.OBS 2TH.CAL DIF.2TH. 0 1 1 6.55828 6.55091 0.00737 0.023250.02330 13.501 13.516 -0.015 1 2 0 6.04353 6.02983 0.01370 0.027380.02750 14.657 14.690 -0.033 1 0 -1 5.75655 5.75072 0.00583 0.030180.03024 15.392 15.408 -0.016 1 0 1 5.41707 5.39591 0.02116 0.034080.03435 16.363 16.428 -0.065 1 1 -1 5.42798 -0.01090 0.03394 16.330 0.033 1 1 1 5.12015 5.12663 -0.00648 0.038140.03805 17.319 17.297 0.022 1 2 -1 4.71380 4.71146 0.00234 0.045000.04505 18.825 18.834 -0.009 1 2 1 4.52227 4.51033 0.01194 0.048900.04916 19.630 19.682 -0.052 2 0 0 4.43264 4.43810 -0.00546 0.050900.05077 20.031 20.006 0.025 2 1 0 4.28248 4.28460 -0.00213 0.054530.05447 20.741 20.731 0.010 1 3 -1 3.96752 3.96640 0.00112 0.063530.06356 22.408 22.414 -0.006 1 3 1 3.84627 3.84414 0.00212 0.067600.06767 23.124 23.137 -0.013 2 1 -1 3.78335 3.78060 0.00275 0.069860.06996 23.514 23.531 -0.017 1 4 0 3.72634 3.72841 -0.00207 0.072020.07194 23.879 23.866 0.013 0 0 2 3.56384 3.57148 -0.00765 0.078730.07840 24.985 24.931 0.054 0 4 1 3.56136 0.00248 0.07884 25.003 -0.018 0 1 2 3.48630 3.49002 -0.00372 0.082280.08210 25.550 25.522 0.028 1 4 -1 3.33918 3.34295 -0.00377 0.089690.08948 26.696 26.665 0.031 1 4 1 3.26584 3.26877 -0.00293 0.093760.09359 27.307 27.282 0.025 2 3 -1 3.16860 3.16883 -0.00022 0.099600.09959 28.162 28.160 0.002 1 2 2 3.01547 3.01500 0.00048 0.109970.11001 29.624 29.629 -0.005 2 4 0 3.01491 0.00056 0.11001 29.630 -0.006 2 0 -2 2.87384 2.87536 -0.00152 0.121080.12095 31.120 31.103 0.017 * NUMBER OF LINES .- INPUT DATA = 20 .- CALCULATED = 54 * MEAN ABSOLUTE DISCREPANCIES =0.1039E-03 =0.1958E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 20) = 10.8 (REF. 4) 2.- F( 20) = 18.9(0.0196, 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 : 4773 3713 632 33 2 1 1 END OF SEARCH FOR MONOCLINIC SOLUTIONS ************************************** --- CALCULATION TIME FOR SEARCH DOWN TO MONOCLINIC SYMMETRY : 2.940 SEC. --- T O T A L CALCULATION TIME : 2.9400 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.