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
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| t-AlF3 |
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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.