RESULTS FOR INDEXING t-AlF3 BY TREOR90/ITO/DICVOL91
TREOR
VERSION JANUARY 1990 t-AlF3 12.333000 15.041000 17.368000 21.325001 23.063000 24.667999 26.280001 27.648001 29.027000 30.392000 34.042000 35.238998 36.373001 37.537998 38.473000 39.506001 40.584000 41.556000 43.511002 44.460999 46.263000 47.186001 STOP LIMITS FIGURE OF MERIT REQUIRED= 10 MAX NUMBER OF UNINDEXED LINES IN FIGURE OF MERIT TEST= 1 THE 7 FIRST LINES ADJUSTED BY THEIR HIGHER ORDERS CUBIC,TETRAGONAL,HEXAGONAL AND ORTHOROMBIC SYMMETRY MAX CELL EDGE= 20.0 MAX CELL VOLUME= 800.0 D1= .000200 SSQTL= .050000 D2= .000400 WAVE= 1.540560 NUMBER OF TEST LINES= 19 IQ REQUIRED= 16 ** CUBIC TEST ********************* MAX. VOLUME= 800. SELECTED BASE LINES (1) (2) BASE LINE ONE.(HKL)-MAX= 4 4 4 MAX H+K+L= 6 ** TETRAGONAL TEST **************** MAX. VOLUME= 800. SELECTED BASE LINES (1,2) (1,3) (2,3) BASE LINE ONE.(HKL)-MAX= 4 4 4 MAX H+K+L= 4 BASE LINE TWO.(HKL)-MAX= 4 4 4 MAX H+K+L= 4 THIS MAY BE THE SOLUTION !!! THE REFINEMENT OF THE CELL WILL NOW BE REPEATED THREE CYCLES MORE. --- GOOD LUCK ! CYCLE RESULTS .005717 .011513 .000000 .000000 .000000 .000000 .005717 .011513 .000000 .000000 .000000 .000000 .005717 .011513 .000000 .000000 .000000 .000000 NUMBER OF SINGLE INDEXED LINES = 12 TOTAL NUMBER OF LINES = 22 A = 10.187507 .001166 A ALFA = 90.000000 .000000 DEG B = 10.187507 .001166 A BETA = 90.000000 .000000 DEG C = 7.178931 .001698 A GAMMA = 90.000000 .000000 DEG UNIT CELL VOLUME = 745.07 A**3 H K L SST-OBS SST-CALC DELTA 2TH-OBS 2TH-CALC D-OBS FREE PARAM. 1 1 0 .011434 12.277 0 0 1 .011576 .011513 .000063 12.353 12.319 7.1593 1 0 1 .017161 .017230 -.000068 15.055 15.085 5.8800 2 0 0 .022868 17.395 1 1 1 .022931 .022947 -.000015 17.420 17.426 5.0867 2 0 1 .034375 .034380 -.000006 21.369 21.371 4.1546 2 1 1 .040079 .040097 -.000018 23.097 23.102 3.8476 2 2 0 .045702 .045735 -.000033 24.688 24.697 3.6031 3 0 0 .051452 26.221 1 0 2 .051757 .051768 -.000011 26.300 26.303 3.3858 3 1 0 .057173 .057169 .000004 27.668 27.667 3.2215 2 2 1 .057248 27.686 1 1 2 .057485 27.745 3 0 1 .062889 .062965 -.000076 29.047 29.065 3.0716 3 1 1 .068796 .068682 .000114 30.412 30.386 2.9367 2 0 2 .068918 30.440 3 2 1 .085784 .085833 -.000049 34.062 34.072 2.6299 4 0 0 .091471 35.209 2 2 2 .091725 .091786 -.000062 35.259 35.271 2.5433 4 1 0 .097187 36.329 3 0 2 .097517 .097503 .000014 36.393 36.390 2.4667 0 0 3 .103632 .103614 .000017 37.558 37.555 2.3928 4 1 1 .108658 .108700 -.000042 38.493 38.501 2.3368 4 2 0 .114332 .114338 -.000006 39.526 39.527 2.2781 3 3 1 .114417 39.541 3 2 2 .120387 .120371 .000016 40.604 40.601 2.2200 4 2 1 .125962 .125851 .000111 41.576 41.557 2.1703 4 0 2 .137499 .137521 -.000022 43.531 43.535 2.0773 5 0 0 .142923 44.426 4 1 2 .143259 .143238 .000020 44.481 44.478 2.0351 5 0 1 .154452 .154435 .000016 46.283 46.280 1.9600 5 1 1 .160152 47.180 4 2 2 .160318 .160389 -.000071 47.206 47.217 1.9238 NUMBER OF OBS. LINES = 22 NUMBER OF CALC. LINES = 33 M( 20)= 44 AV.EPS.= .0000384 F 20 = 48.( .009984, 42) M( 22)= 43 AV.EPS.= .0000389 F 22 = 48.( .009699, 48) M CF. J.APPL.CRYST. 1(1968)108 F CF. J.APPL.CRYST. 12(1979)60 0 LINES ARE UNINDEXED M-TEST= 44 UNINDEXED IN THE TEST= 0 ANY COMMON FACTOR IN THE QUADRATIC FORMS ? ? CHECK CONVERGENCE IN THE REFINEMENT (EV. USE PROGRAM PIRUM OR PURUM) END OF INDEXING CALCULATIONS SET KS=0 AND THS=0 TO CHECK THE SOLUTION.... AND RUN TREOR ONCE MORE. IF YOU WANT TO LOOK FOR A BETTER SOLUTION YOU MAY TRY TO INCREASE THE PARAMETER MERIT ABOVE 44 ....OR PERHAPS THIS WAS THE BEST SOLUTION...
ITO
0PROGRAM TO FIND THE UNIT CELL OF t-AlF3 VERSION 12 0THE WAVELENGTH IS 1.5406 0THE INPUT CONSISTED OF THE FOLLOWING 22 LINES 12.333 24.668 34.042 38.473 43.511 15.041 26.280 35.239 39.506 44.461 17.368 27.648 36.373 40.584 46.263 21.325 29.027 37.538 41.556 47.186 23.063 30.392 0TOLG, THE TOLERANCE ON TWOTHETA IS .020 0t-AlF3 THE 9 MOST PROBABLE SOLUTIONS LINES FIGUR LAT Q(A) Q(B) Q(C) Q(D) Q(E) Q(F) INDXD MERIT TYP 96.8 96.5 194.5 .0 .0 .0 19. 39.3 P 96.9 72.6 73.9 48.7 1.3 .0 19. 17.1 A 48.5 96.5 72.6 .0 24.6 .0 19. 15.0 P 96.4 72.4 144.8 23.6 72.6 -24.5 18. 16.3 P 96.6 24.1 170.7 .0 1.6 .0 18. 15.7 P 96.6 24.1 170.7 .0 1.6 .0 18. 15.4 P 144.4 96.6 194.6 1.6 96.5 48.4 18. 14.1 P 126.8 18.1 145.0 11.9 108.9 .0 18. 8.2 P 126.5 18.1 162.9 12.0 48.5 .0 18. 5.4 P THE DIRECT CONSTANTS OF THESE LATTICES A B C ALFA BETA GAMMA VOLUME 10.1658 10.1792 7.1700 90.0000 90.0000 90.0000 741.96 10.1599 12.4480 12.3331 109.4358 90.4748 89.8420 1470.85 14.6752 10.1810 11.9981 90.0000 101.9460 90.0000 1753.79 10.9071 12.0610 8.8634 99.8004 109.2708 78.8819 1072.82 10.1745 20.3742 7.6540 90.0000 90.3626 90.0000 1586.61 10.1743 20.3740 7.6540 90.0000 90.3630 90.0000 1586.59 8.8910 10.4133 7.4980 86.7546 107.0208 102.2555 648.65 9.7106 23.6878 9.1414 97.2960 113.8517 87.0564 1907.58 9.0238 23.6565 7.9996 96.4283 99.7877 88.9094 1672.26 NOT ALL POSSIBLE COMBINATIONS OF CENTERING AND HIGHER SYMMETRIES ARE THOROUGHLY TESTED, SO THAT NOT ALL NEW LATTICES WILL BE PERFECT. USE YOUR OWN JUDGEMENT. DICVOL91
1 -------------------------------------------------------------------- | t-AlF3 | -------------------------------------------------------------------- INPUT DATA ********** EXPERIMENTAL EXPERIMENTAL 2-THETA ERROR 12.353 .030 15.061 .030 17.388 .030 21.345 .030 23.083 .030 24.688 .030 26.300 .030 27.668 .030 29.047 .030 30.412 .030 34.062 .030 35.259 .030 36.393 .030 37.558 .030 38.493 .030 39.526 .030 40.604 .030 41.576 .030 43.531 .030 44.481 .030 46.283 .030 47.206 .030 ****************************************** ------------- PARAMETER LIMITS -------------- -------- VOLUME LIMITS --------- | | | | | A MAXIMUM = 20.00 | | | | | | VOLUME MINIMUM = .00 | | B MAXIMUM = 20.00 | | | | | | VOLUME MAXIMUM = 1500.00 | | C MAXIMUM = 20.00 | | | | | | | ----------------------------------------------- ---------------------------------- WAVELENGTH = 1.540560 LOWER FIGURE OF MERIT REQUIRED FOR PRINTED SOLUTION(S) : M( 22) = 5.0 ************************************************************ ** ** ** ATTENTION : VOS DONNEES SONT-ELLES IRREPROCHABLES ? ** ** WARNING : ARE YOUR DATA IRREPROACHABLE ? ** ** ** ************************************************************ SEARCH OF CUBIC SOLUTION(S) *************************** VOLUME-DOMAIN BEING SCANNED LOWER BOUND = .00A**3 HIGHER BOUND = 1500.00A**3 =========================== CUBIC SYSTEM ------------ ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 0 0 0 0 0 0 0 NO SOLUTION END OF SEARCH FOR CUBIC SOLUTION(S) ***********************************------------------- O R T H O R H O M B I C S Y S T E M DIRECT PARAMETERS : A= 10.19214 B= 7.17906 C= 5.09608 VOLUME= 372.880 STANDARD DEVIATIONS : .00487 .00237 .00230 H K L DOBS DCAL DOBS-DCAL QOBS QCAL 2TH.OBS 2TH.CAL DIF.2TH. 0 1 0 7.15930 7.17906 -.01977 .01951 .01940 12.353 12.319 .034 1 1 0 5.87758 5.86924 .00834 .02895 .02903 15.061 15.083 -.022 0 0 1 5.09588 5.09608 -.00020 .03851 .03851 17.388 17.387 .001 2 0 0 5.09607 -.00018 .03851 17.387 .001 0 1 1 4.15929 4.15555 .00375 .05780 .05791 21.345 21.364 -.019 2 1 0 4.15554 .00375 .05791 21.365 -.020 1 1 1 3.84991 3.84800 .00191 .06747 .06754 23.083 23.095 -.012 2 0 1 3.60313 3.60347 -.00034 .07703 .07701 24.688 24.686 .002 1 2 0 3.38583 3.38569 .00013 .08723 .08724 26.300 26.301 -.001 2 1 1 3.22145 3.22054 .00091 .09636 .09641 27.668 27.676 -.008 3 1 0 3.07157 3.07087 .00070 .10599 .10604 29.047 29.054 -.007 0 2 1 2.93675 2.93462 .00213 .11595 .11612 30.412 30.435 -.023 3 1 1 2.62994 2.63024 -.00030 .14458 .14455 34.062 34.058 .004 2 2 1 2.54335 2.54310 .00025 .15459 .15462 35.259 35.263 -.004 3 2 0 2.46666 2.46744 -.00079 .16435 .16425 36.393 36.381 .012 0 3 0 2.39278 2.39302 -.00024 .17466 .17463 37.558 37.554 .004 1 1 2 2.33678 2.33729 -.00050 .18313 .18305 38.493 38.484 .009 2 0 2 2.27806 2.27904 -.00098 .19270 .19253 39.526 39.508 .018 4 0 1 2.27903 -.00097 .19253 39.508 .018 3 2 1 2.22003 2.22082 -.00079 .20290 .20276 40.604 40.589 .015 2 1 2 2.17035 2.17221 -.00186 .21230 .21193 41.576 41.539 .037 4 1 1 2.17220 -.00186 .21193 41.539 .037 0 2 2 2.07730 2.07777 -.00048 .23174 .23163 43.531 43.521 .010 4 2 0 2.07777 -.00047 .23164 43.521 .010 1 2 2 2.03511 2.03590 -.00079 .24145 .24126 44.481 44.463 .018 3 1 2 1.95998 1.96092 -.00093 .26031 .26007 46.283 46.260 .023 5 1 0 1.96091 -.00093 .26007 46.260 .023 2 2 2 1.92379 1.92400 -.00021 .27020 .27014 47.206 47.201 .005 4 2 1 1.92400 -.00021 .27014 47.201 .005 * NUMBER OF LINES .- INPUT DATA = 22 .- CALCULATED = 49 * MEAN ABSOLUTE DISCREPANCIES <Q> = .1003E-03 <DELTA(2-THETA)> = .1306E-01 MAX. ERROR ACCEPTED (DEG. 2-THETA) = .4500E-01 * FIGURES OF MERIT 1.- M( 22) = 27.5 (REF. 4) 2.- F( 22) = 34.4( .0131, 49) (REF. 5) --------- ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 6 1 2 1 1 1 1 END OF SEARCH FOR TETRAGONAL AND/OR HEXAGONAL AND/OR ORTHORHOMBIC SOLUTION(S) ***************************************************************************** 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.