COMMAND FILE FOR DICVOL91
BaAlF5 beta Neutron data
21 2 1 1 1 1 1 0
22 22 10 600 800 0 130
1.5945 0 0 0
0.06 0. -.071
13.000
15.309
18.731
21.157
21.748
22.531
24.404
25.522
26.208
28.235
30.131
31.269
32.474
33.014
34.169
36.211
37.278
38.253
38.989
40.113
41.010
RESULTS
1
--------------------------------------------------------------------
| BaAlF5 beta Neutron data |
--------------------------------------------------------------------
INPUT DATA
**********
EXPERIMENTAL EXPERIMENTAL
2-THETA ERROR
12.929 .060
15.238 .060
18.660 .060
21.086 .060
21.677 .060
22.460 .060
24.333 .060
25.451 .060
26.137 .060
28.164 .060
30.060 .060
31.198 .060
32.403 .060
32.943 .060
34.098 .060
36.140 .060
37.207 .060
38.182 .060
38.918 .060
40.042 .060
40.939 .060
******************************************
------------- PARAMETER LIMITS -------------- -------- VOLUME LIMITS ---------
| | | |
| A MAXIMUM = 22.00 | | |
| BETA MINIMUM = 90.00 | | VOLUME MINIMUM = 600.00 |
| B MAXIMUM = 22.00 | | |
| BETA MAXIMUM = 130.00 | | VOLUME MAXIMUM = 800.00 |
| C MAXIMUM = 10.00 | | |
| | | |
----------------------------------------------- ----------------------------------
WAVELENGTH = 1.594500
LOWER FIGURE OF MERIT REQUIRED FOR PRINTED SOLUTION(S) : M( 21) = 5.0
************************************************************
** **
** ATTENTION : VOS DONNEES SONT-ELLES IRREPROCHABLES ? **
** WARNING : ARE YOUR DATA IRREPROACHABLE ? **
** **
************************************************************
SEARCH OF CUBIC SOLUTION(S)
***************************
VOLUME-DOMAIN BEING SCANNED LOWER BOUND = 600.00A**3 HIGHER BOUND = 800.00A**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)
***********************************
SEARCH OF TETRAGONAL AND/OR HEXAGONAL AND/OR ORTHORHOMBIC SOLUTION(S)
*********************************************************************
VOLUME-DOMAIN BEING SCANNED LOWER BOUND = 600.00A**3 HIGHER BOUND = 800.00A**3
===========================
TETRAGONAL SYSTEM
-----------------
ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 0 0 0 0 0 0 0
NO SOLUTION
HEXAGONAL SYSTEM
----------------
ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 0 0 0 0 0 0 0
NO SOLUTION
ORTHORHOMBIC SYSTEM
-------------------
ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 96 17 0 0 0 0 0
NO SOLUTION
END OF SEARCH FOR TETRAGONAL AND/OR HEXAGONAL AND/OR ORTHORHOMBIC SOLUTION(S)
*****************************************************************************
SEARCH OF MONOCLINIC SOLUTION(S)
*********************************
MONOCLINIC SYSTEM
-----------------
SEARCH OF MONOCLINIC SOLUTION(S) WITHIN THE LIMITS ON LINEAR PARAMETERS (SLIGHT TOLERANCE ACCEPTED) :
A MAX = 14.728 B MAX = 14.728 C MAX = 10.000
VOLUME-DOMAIN BEING SCANNED LOWER BOUND = 600.00A**3 HIGHER BOUND = 800.00A**3
===========================
ANGLE RANGE SCANNED : BETA MINIMUM= 90.00DEGRES BETA MAXIMUM= 95.00DEGRES
ANGLE RANGE SCANNED : BETA MINIMUM= 95.00DEGRES BETA MAXIMUM= 100.00DEGRES
ANGLE RANGE SCANNED : BETA MINIMUM= 100.00DEGRES BETA MAXIMUM= 105.00DEGRES
ANGLE RANGE SCANNED : BETA MINIMUM= 105.00DEGRES BETA MAXIMUM= 110.00DEGRES
ANGLE RANGE SCANNED : BETA MINIMUM= 110.00DEGRES BETA MAXIMUM= 115.00DEGRES
ANGLE RANGE SCANNED : BETA MINIMUM= 115.00DEGRES BETA MAXIMUM= 120.00DEGRES
ANGLE RANGE SCANNED : BETA MINIMUM= 120.00DEGRES BETA MAXIMUM= 125.00DEGRES
ANGLE RANGE SCANNED : BETA MINIMUM= 125.00DEGRES BETA MAXIMUM= 130.00DEGRES
ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 5681 10297 4678 420 15 0 0
NO SOLUTION
EXTENSION OF THE SEARCH OF MONOCLINIC SOLUTION(S) WITHIN THE LIMITS ON LINEAR PARAMETERS :
A MAX = 22.000 B MAX = 22.000 C MAX = 10.000
VOLUME-DOMAIN BEING SCANNED LOWER BOUND = 600.00A**3 HIGHER BOUND = 800.00A**3
===========================
ANGLE RANGE SCANNED : BETA MINIMUM= 90.00DEGRES BETA MAXIMUM= 95.00DEGRES
M O N O C L I N I C S Y S T E M
DIRECT PARAMETERS : A= 7.57168 B= 19.62394 C= 5.15696 BETA= 92.444 VOLUME= 765.555
STANDARD DEVIATIONS : .00614 .02281 .00560 .092
H K L DOBS DCAL DOBS-DCAL QOBS QCAL 2TH.OBS 2TH.CAL DIF.2TH.
1 1 0 7.08115 7.05850 .02266 .01994 .02007 12.929 12.971 -.042
1 2 0 6.01312 5.99098 .02214 .02766 .02786 15.238 15.295 -.057
0 4 0 4.91764 4.90598 .01165 .04135 .04155 18.660 18.705 -.045
1 0 -1 4.35719 4.34549 .01170 .05267 .05296 21.086 21.143 -.057
1 1 -1 4.23976 4.24272 -.00296 .05563 .05555 21.677 21.662 .015
1 1 1 4.09375 4.08485 .00890 .05967 .05993 22.460 22.510 -.050
2 0 0 3.78286 3.78239 .00046 .06988 .06990 24.333 24.336 -.003
1 3 -1 3.61925 3.61959 -.00034 .07634 .07633 25.451 25.449 .002
1 3 1 3.52585 3.52007 .00578 .08044 .08070 26.137 26.181 -.044
2 2 0 3.52925 -.00340 .08029 26.111 .026
0 6 0 3.27668 3.27066 .00602 .09314 .09348 28.164 28.217 -.053
2 3 0 3.27440 .00228 .09327 28.184 -.020
2 1 -1 3.07433 3.07454 -.00021 .10580 .10579 30.060 30.058 .002
2 2 -1 2.96482 2.96723 -.00241 .11376 .11358 31.198 31.172 .026
1 5 1 2.85736 2.86004 -.00268 .12248 .12225 32.403 32.372 .031
2 2 1 2.85909 -.00173 .12233 32.383 .020
2 3 -1 2.81179 2.81091 .00088 .12648 .12656 32.943 32.954 -.011
2 3 1 2.71923 2.71847 .00076 .13524 .13532 34.098 34.108 -.010
2 5 0 2.72351 -.00427 .13482 34.043 .055
1 6 1 2.57029 2.57499 -.00470 .15137 .15082 36.140 36.072 .068
3 1 0 2.49908 2.50103 -.00195 .16012 .15987 37.207 37.177 .030
2 5 -1 2.43756 2.43895 -.00139 .16830 .16811 38.182 38.159 .023
0 3 2 2.39319 2.39695 -.00375 .17460 .17405 38.918 38.855 .063
1 1 2 2.38956 .00363 .17513 38.980 -.062
1 2 -2 2.39616 -.00297 .17417 38.868 .050
1 7 1 2.32866 2.32764 .00102 .18441 .18457 40.042 40.060 -.018
0 4 2 2.27975 2.28081 -.00105 .19241 .19223 40.939 40.919 .020
* NUMBER OF LINES
.- INPUT DATA = 21
.- CALCULATED = 78
* MEAN ABSOLUTE DISCREPANCIES
<Q> = .1779E-03
<DELTA(2-THETA)> = .2831E-01
MAX. ERROR ACCEPTED (DEG. 2-THETA) = .7500E-01
* FIGURES OF MERIT
1.- M( 21) = 6.9 (REF. 4)
2.- F( 21) = 9.5( .0283, 78) (REF. 5)
---------
ANGLE RANGE SCANNED : BETA MINIMUM= 95.00DEGRES BETA MAXIMUM= 100.00DEGRES
ANGLE RANGE SCANNED : BETA MINIMUM= 100.00DEGRES BETA MAXIMUM= 105.00DEGRES
ANGLE RANGE SCANNED : BETA MINIMUM= 105.00DEGRES BETA MAXIMUM= 110.00DEGRES
ANGLE RANGE SCANNED : BETA MINIMUM= 110.00DEGRES BETA MAXIMUM= 115.00DEGRES
ANGLE RANGE SCANNED : BETA MINIMUM= 115.00DEGRES BETA MAXIMUM= 120.00DEGRES
ANGLE RANGE SCANNED : BETA MINIMUM= 120.00DEGRES BETA MAXIMUM= 125.00DEGRES
M O N O C L I N I C S Y S T E M
DIRECT PARAMETERS : A= 8.98744 B= 19.60583 C= 5.15773 BETA= 122.582 VOLUME= 765.794
STANDARD DEVIATIONS : .00823 .02429 .00486 .059
H K L DOBS DCAL DOBS-DCAL QOBS QCAL 2TH.OBS 2TH.CAL DIF.2TH.
1 1 0 7.08115 7.06433 .01683 .01994 .02004 12.929 12.960 -.031
1 2 0 6.01312 5.99299 .02013 .02766 .02784 15.238 15.289 -.051
0 4 0 4.91764 4.90146 .01618 .04135 .04162 18.660 18.722 -.062
0 0 1 4.35719 4.34601 .01118 .05267 .05294 21.086 21.141 -.055
0 1 1 4.23976 4.24302 -.00326 .05563 .05555 21.677 21.660 .017
2 1 -1 4.09375 4.08776 .00599 .05967 .05985 22.460 22.493 -.033
2 0 0 3.78286 3.78650 -.00365 .06988 .06975 24.333 24.309 .024
0 3 1 3.61925 3.61887 .00038 .07634 .07636 25.451 25.454 -.003
2 3 -1 3.52585 3.52110 .00475 .08044 .08066 26.137 26.173 -.036
2 3 0 3.27668 3.27630 .00037 .09314 .09316 28.164 28.167 -.003
1 1 1 3.07433 3.07574 -.00141 .10580 .10571 30.060 30.046 .014
1 2 1 2.96482 2.96812 -.00330 .11376 .11351 31.198 31.162 .036
2 5 -1 2.85736 2.85969 -.00233 .12248 .12228 32.403 32.376 .027
3 2 -1 2.86171 -.00435 .12211 32.352 .051
1 3 1 2.81179 2.81140 .00038 .12648 .12652 32.943 32.948 -.005
3 3 -1 2.71923 2.72048 -.00125 .13524 .13512 34.098 34.082 .016
2 6 -1 2.57029 2.57429 -.00400 .15137 .15090 36.140 36.082 .058
3 1 0 2.49908 2.50367 -.00459 .16012 .15953 37.207 37.136 .071
1 5 1 2.43756 2.43871 -.00116 .16830 .16814 38.182 38.163 .019
1 2 -2 2.39319 2.39613 -.00294 .17460 .17417 38.918 38.868 .050
2 3 -2 2.39702 -.00383 .17404 38.853 .065
3 1 -2 2.39069 .00251 .17497 38.960 -.042
1 8 0 2.32866 2.33167 -.00302 .18441 .18393 40.042 39.988 .054
2 7 -1 2.32672 .00194 .18472 40.077 -.035
2 4 -2 2.27975 2.28067 -.00092 .19241 .19225 40.939 40.922 .017
* NUMBER OF LINES
.- INPUT DATA = 21
.- CALCULATED = 78
* MEAN ABSOLUTE DISCREPANCIES
<Q> = .2013E-03
<DELTA(2-THETA)> = .3118E-01
MAX. ERROR ACCEPTED (DEG. 2-THETA) = .7500E-01
* FIGURES OF MERIT
1.- M( 21) = 6.1 (REF. 4)
2.- F( 21) = 8.6( .0312, 78) (REF. 5)
---------
ANGLE RANGE SCANNED : BETA MINIMUM= 125.00DEGRES BETA MAXIMUM= 130.00DEGRES
M O N O C L I N I C S Y S T E M
DIRECT PARAMETERS : A= 9.33899 B= 19.65644 C= 5.15140 BETA= 125.890 VOLUME= 766.117
STANDARD DEVIATIONS : .00592 .02248 .00373 .066
H K L DOBS DCAL DOBS-DCAL QOBS QCAL 2TH.OBS 2TH.CAL DIF.2TH.
1 1 0 7.08115 7.06097 .02018 .01994 .02006 12.929 12.966 -.037
1 2 0 6.01312 5.99526 .01786 .02766 .02782 15.238 15.284 -.046
0 4 0 4.91764 4.91411 .00353 .04135 .04141 18.660 18.674 -.014
2 0 -1 4.35719 4.34257 .01463 .05267 .05303 21.086 21.158 -.072
2 1 -1 4.23976 4.24032 -.00056 .05563 .05562 21.677 21.674 .003
0 1 1 4.09375 4.08240 .01135 .05967 .06000 22.460 22.523 -.063
2 0 0 3.78286 3.78299 -.00013 .06988 .06988 24.333 24.332 .001
2 3 -1 3.61925 3.61973 -.00048 .07634 .07632 25.451 25.448 .003
0 3 1 3.52585 3.52000 .00585 .08044 .08071 26.137 26.181 -.044
2 2 0 3.53048 -.00464 .08023 26.102 .035
0 6 0 3.27668 3.27607 .00061 .09314 .09317 28.164 28.169 -.005
2 3 0 3.27614 .00054 .09317 28.169 -.005
3 1 -1 3.07433 3.07393 .00040 .10580 .10583 30.060 30.064 -.004
3 2 -1 2.96482 2.96702 -.00219 .11376 .11360 31.198 31.174 .024
0 5 1 2.85736 2.86161 -.00425 .12248 .12212 32.403 32.354 .049
1 2 1 2.85869 -.00133 .12237 32.387 .016
3 3 -1 2.81179 2.81121 .00058 .12648 .12654 32.943 32.950 -.007
1 3 1 2.71923 2.71856 .00068 .13524 .13531 34.098 34.107 -.009
2 0 -2 2.57029 2.57335 -.00306 .15137 .15101 36.140 36.096 .044
3 1 0 2.49908 2.50149 -.00240 .16012 .15981 37.207 37.170 .037
3 5 -1 2.43756 2.44014 -.00258 .16830 .16795 38.182 38.140 .042
3 2 -2 2.39319 2.39426 -.00107 .17460 .17444 38.918 38.900 .018
2 3 -2 2.39524 -.00204 .17430 38.883 .035
0 7 1 2.32866 2.32978 -.00112 .18441 .18423 40.042 40.022 .020
2 4 -2 2.27975 2.27969 .00006 .19241 .19242 40.939 40.940 -.001
* NUMBER OF LINES
.- INPUT DATA = 21
.- CALCULATED = 78
* MEAN ABSOLUTE DISCREPANCIES
<Q> = .1478E-03
<DELTA(2-THETA)> = .2381E-01
MAX. ERROR ACCEPTED (DEG. 2-THETA) = .7500E-01
* FIGURES OF MERIT
1.- M( 21) = 8.3 (REF. 4)
2.- F( 21) = 11.3( .0238, 78) (REF. 5)
---------
ITERATION NUMBER AT EACH DICHOTOMY LEVEL : 3794 9517 7279 1781 246 35 27
END OF SEARCH FOR MONOCLINIC SOLUTIONS
**************************************
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.