The itoinp.dat file called by default by ito.exe
Na/COO 9009 1 1 1 4.0 0.076 16.940 18.827 23.965 25.523 30.021 30.751 31.543 32.311 34.020 34.650 36.014 38.499 39.476 41.363 42.117 43.083 43.640 44.238 44.490 45.693 0.0 END
Results :
PROGRAM TO FIND THE UNIT CELL OF
Na/COO
VERSION 12
THE WAVELENGTH IS 1.5406
THE INPUT CONSISTED OF THE FOLLOWING 20 LINES
16.940 30.021 34.020 39.476 43.640
18.827 30.751 34.650 41.363 44.238
23.965 31.543 36.014 42.117 44.490
25.523 32.311 38.499 43.083 45.693
TOLG, THE TOLERANCE ON TWOTHETA IS .040
Na/COO
----------------------------------------------------------------------
ZONES AFTER EVALUATION AND REFINEMENT ON TWOTHETA
NEWNR A B FMAAS QUALITY OLDNR CNTR NOBS NCALC ZERSHFT
1 92.3 1189.3 29.6 5132581000. 17. 0. 5. 5. -.011
2 92.2 362.2 .0 332467300. 7. 0. 5. 6. -.010
3 369.0 827.1 59.9 1578898. 13. 0. 2. 3. .000
4 369.8 454.6 2.4 1439044. 8. 0. 2. 5. .000
5 731.3 827.5 58.1 473669. 32. 0. 1. 1. .000
6 454.1 826.8 29.9 288419. 23. 0. 1. 1. .000
7 455.3 1135.4 338.7 256912. 26. 0. 1. 1. .000
8 730.9 1136.0 556.2 171738. 33. 0. 1. 1. .000
Na/COO
----------------------------------------------------------------------
TRIAL LATTICES AFTER INDEXING AND LS REFINEMENT
ONLY THE FIRST 20 LINES ARE CONSIDERED FOR INDEXING
LINES FIGUR LAT
A B C D E F INDXD MERIT TYP
92.3 362.1 827.2 .0 29.8 .0 20. 51.2 P
92.3 362.1 827.2 .0 29.8 .0 20. 51.2 P
92.3 362.1 827.2 .0 29.8 .0 20. 51.2 P
92.3 362.1 827.2 .0 29.8 .0 20. 51.2 P
92.3 362.1 827.2 .0 29.8 .0 20. 51.2 P
92.3 362.1 827.2 .0 29.8 .0 20. 51.2 P
92.3 362.1 827.2 .0 29.8 .0 20. 51.1 P
Na/COO
----------------------------------------------------------------------
THE 7 MOST PROBABLE SOLUTIONS
LINES FIGUR LAT
Q(A) Q(B) Q(C) Q(D) Q(E) Q(F) INDXD MERIT TYP
92.3 362.1 827.2 .0 29.8 .0 20. 51.2 P
92.3 362.1 827.2 .0 29.8 .0 20. 51.2 P
92.3 362.1 827.2 .0 29.8 .0 20. 51.2 P
92.3 362.1 827.2 .0 29.8 .0 20. 51.2 P
92.3 362.1 827.2 .0 29.8 .0 20. 51.2 P
92.3 362.1 827.2 .0 29.8 .0 20. 51.2 P
92.3 362.1 827.2 .0 29.8 .0 20. 51.1 P
THE DIRECT CONSTANTS OF THESE LATTICES
A B C ALFA BETA GAMMA VOLUME
10.4235 5.2550 3.4821 90.0000 93.0894 90.0000 190.45
10.4234 5.2550 3.4821 90.0000 93.0894 90.0000 190.45
10.4235 5.2550 3.4821 90.0000 93.0894 90.0000 190.45
10.4235 5.2550 3.4821 90.0000 93.0895 90.0000 190.45
10.4235 5.2550 3.4821 90.0000 93.0894 90.0000 190.45
10.4235 5.2550 3.4821 90.0000 93.0895 90.0000 190.45
10.4235 5.2550 3.4821 90.0000 93.0895 90.0000 190.45
*********************************************************************
* *
* THIS PROGRAM GIVES A NUMBER OF SUGGESTIONS THAT MAY HELP YOU TO *
* FIND THE UNIT CELL THAT EXPLAINS YOUR EXPERIMENTAL DATA. HOWEVER *
* *
* WWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWW *
* W W *
* W IT IS ENTIRELY THE USERS RESPONSIBILITY TO DECIDE W *
* W WHETHER ANY OF THE SUGGESTED UNIT CELLS IS THE W *
* W CORRECT CELL. W *
* W W *
* WWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWW *
* *
*********************************************************************
SOLUTION NR. 1
92.31 362.13 827.16 .00 29.78 .00 20. 51.2
************************************************
* USE THE LIST TO FIND SYSTEMATIC ABSENCES *
************************************************
LIST OF ALL OBSERVED AND CALCULATED LINES UP TO THE 20ST.
IF THE TWOTHETAS DIFFER MORE THAN .040 DEGREES,
A BLANK LINE IS INSERTED.
TWOTHETA D H K L Q
8.49 10.412 1 0 0 92.2
16.86 5.256 0 1 0 362.0
17.02 5.207 *OBSERVED 368.9
17.02 5.205 2 0 0 369.1
18.90 4.692 1 1 0 454.3
18.90 4.691 *OBSERVED 454.5
24.04 3.699 *OBSERVED 731.0
24.04 3.698 2 1 0 731.2
25.60 3.477 0 0 1 827.0
25.60 3.477 *OBSERVED 827.2
25.65 3.470 3 0 0 830.6
26.56 3.353 1 0 -1 889.5
27.45 3.246 1 0 1 949.0
30.10 2.967 *OBSERVED 1136.1
30.10 2.966 2 0 -1 1136.6
30.81 2.900 0 1 1 1189.1
30.83 2.898 *OBSERVED 1190.5
30.86 2.896 3 1 0 1192.7
31.62 2.827 *OBSERVED 1250.9
31.63 2.827 1 1 -1 1251.6
31.68 2.822 2 0 1 1255.7
32.39 2.762 *OBSERVED 1310.8
32.39 2.762 1 1 1 1311.1
34.09 2.628 0 2 0 1448.3
34.10 2.627 *OBSERVED 1448.5
34.44 2.602 4 0 0 1476.7
34.70 2.583 2 1 -1 1498.7
34.73 2.581 *OBSERVED 1500.9
35.20 2.548 1 2 0 1540.6
35.52 2.525 3 0 -1 1568.3
36.09 2.487 *OBSERVED 1617.1
36.10 2.486 2 1 1 1617.8
37.56 2.392 3 0 1 1747.0
38.34 2.346 2 2 0 1817.5
38.58 2.332 *OBSERVED 1838.7
38.58 2.332 4 1 0 1838.8
39.55 2.277 *OBSERVED 1929.3
39.56 2.276 3 1 -1 1930.4
41.44 2.177 3 1 1 2109.1
41.44 2.177 *OBSERVED 2109.5
42.19 2.140 *OBSERVED 2183.4
42.21 2.139 4 0 -1 2184.7
43.12 2.096 0 2 1 2275.4
43.15 2.095 3 2 0 2279.0
43.16 2.094 *OBSERVED 2279.7
43.43 2.082 5 0 0 2307.4
43.72 2.069 *OBSERVED 2336.1
43.73 2.068 1 2 -1 2337.9
44.31 2.042 *OBSERVED 2397.2
44.32 2.042 1 2 1 2397.4
44.56 2.032 4 0 1 2422.9
44.57 2.031 *OBSERVED 2423.1
45.75 1.982 4 1 -1 2546.8
45.77 1.981 *OBSERVED 2548.6
THERE ARE 0 UNINDEXED LINES AMONGST THE FIRST 20 INDEXED LINES.
SOLUTION NR. 1
92.31 362.12 827.16 .00 29.78 .00 20. 51.2
ZEROSHIFT= -.0030
THE DIRECT CONSTANTS OF THESE LATTICES
A B C ALFA BETA GAMMA VOLUME
10.4235 5.2550 3.4821 90.0000 93.0894 90.0000 190.45
Na/COO