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 -0.10 1 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 13.601 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 A LOWER FIGURE OF MERIT REQUIRED FOR PRINTED SOLUTION(S) : M( 20) = 10.0 MAXIMUM NUMBER OF ACCEPTED UNINDEXED LINES AMONG THE FIRST 20 INPUT LINES: 0 ************************************************************ ** ** ** ATTENTION : VOS DONNEES SONT-ELLES IRREPROCHABLES ? ** ** WARNING : ARE YOUR DATA IRREPROACHABLE ? ** ** ** ************************************************************ ======================================================================= >>>> SEARCH OF SOLUTIONS WITH A ZERO ERROR ON INPUT DATA = -.100 Deg. 2Theta >>>> Search No. 1 (1/1) ======================================================================= SEARCH OF MONOCLINIC SOLUTION(S) ******************************** SEARCH OF MONOCLINIC SOLUTION(S) WITHIN THE LIMITS ON LINEAR PARAMETERS *********************************************************************** (SLIGHT TOLERANCE ACCEPTED): AMAX= 13.664 BMAX= 13.664 CMAX= 13.664 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 : 3772 2946 419 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= 8.8657 B=16.3923 C= 7.1299 BETA= 93.769 VOLUME=1033.95 STANDARD DEVIATIONS : 0.0062 0.0128 0.0042 0.068 REFINED ZERO-POINT SHIFT : 0.0694 deg. 2-theta REDUCED CELL : A= 7.1299 B=16.3923 C= 8.8657 BETA= 93.769 VOLUME=1033.95 H K L DOBS DCAL DOBS-DCAL 2TH.OBS 2TH.CAL DIF.2TH. 0 1 1 6.55828 6.55973 -0.00145 13.501 13.498 0.003 1 2 0 6.04353 6.04065 0.00287 14.657 14.664 -0.007 1 0 -1 5.75655 5.75682 -0.00027 15.392 15.391 0.001 1 0 1 5.41707 5.39679 0.02028 16.363 16.425 -0.062 1 1 -1 5.43287 -0.01580 16.315 0.048 1 1 1 5.12015 5.12712 -0.00698 17.319 17.295 0.024 1 2 -1 4.71380 4.71395 -0.00015 18.825 18.824 0.001 1 2 1 4.52227 4.50994 0.01233 19.630 19.684 -0.054 2 0 0 4.43264 4.43847 -0.00583 20.031 20.004 0.027 2 1 0 4.28248 4.28468 -0.00220 20.741 20.730 0.011 1 3 -1 3.96752 3.96682 0.00069 22.408 22.412 -0.004 1 3 1 3.84626 3.84287 0.00340 23.124 23.145 -0.021 2 1 -1 3.78335 3.77956 0.00379 23.514 23.538 -0.024 1 4 0 3.72634 3.72913 -0.00279 23.879 23.861 0.018 0 0 2 3.56384 3.56699 -0.00315 24.985 24.963 0.022 0 4 1 3.56078 0.00305 25.007 -0.022 2 1 1 3.57287 -0.00904 24.921 0.064 0 1 2 3.48629 3.48563 0.00067 25.550 25.555 -0.005 1 4 -1 3.33918 3.34204 -0.00286 26.696 26.673 0.023 2 2 1 3.34313 -0.00395 26.664 0.032 0 2 2 3.26584 3.27132 -0.00548 27.307 27.260 0.047 1 4 1 3.26687 -0.00103 27.298 0.009 1 1 2 3.16860 3.17465 -0.00604 28.162 28.107 0.055 2 3 -1 3.16701 0.00159 28.176 -0.014 1 2 2 3.01547 3.01016 0.00531 29.624 29.677 -0.053 2 4 0 3.01306 0.00242 29.648 -0.024 1 3 -2 2.87384 2.87964 -0.00580 31.120 31.056 0.064 2 0 -2 2.87180 0.00204 31.143 -0.023 * NUMBER OF LINES .- LINES INPUT = 20 .- LINES INDEXED = 20 .- LINES CALCULATED = 53 * MEAN ABSOLUTE DISCREPANCIES =0.1009E-03 =0.1808E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) =0.6500E-01 * FIGURES OF MERIT 1.- M( 20) = 11.3 2.- F( 20) = 20.9(0.0181, 53) --------- 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 : 4546 3453 567 29 2 1 1 END OF SEARCH FOR MONOCLINIC SOLUTIONS -------------------------------------- --- T O T A L CALCULATION TIME : 1.840 SEC DICVOL04 : USEFUL REFERENCES -------- * BOULTIF, A. & LOUER, D. (2004). J. APPL. CRYST. 37, 724-731. * LOUER, D. & LOUER, M. (1972). J. APPL. CRYST. 5, 271-275. * BOULTIF, A. & LOUER, D. (1991). J. APPL. CRYST. 24, 987-993.