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Re: Twinning Server
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Usha Nair wrote:
>
>
> Hi! Could anyone out there enlighten me regarding the criterion used by
> the crystal twinning server of T. Yeates i.e., the ratio <I2>/<I>2.
>
> Thanks in advance,
> Usha
>
I have modified truncate to give these values.
Here is a bit of the output.
( No centrics for this space group but the headers are listed)
Eleanor Dodson
Range Nref N(Z)
Moment2 Moment3 Moment4
----- ---- ----
------- ------- -------
$TABLE: Acentric Moments of <I**k>/<I>**k for k = 0.5,1.5,2,3,4:
$GRAPHS : 1st & 3rd Moment of E (Expected values = 0.866, 1.339Perfect
twin = 0.94, 1.175):0|0.309x0|2:2,17,18:
: 2nd Moment of I or z or E**2 (Expected value = 2, Perfect Twin =
1.5):0|0.309x0|5:2,14:
: 3rd & 4th Moment of I or z (Expected value = 6, 24 Perfect Twin 3,
7.5):0|0.309x0|48:2,15,16:
$$
Resln_Range 1/resol^2 Nref Nz1 Nz2 Nz3 Nz4 Nz5 Nz6 Nz7 Nz8 Nz9 Nz10
MomentZ2 MomentZ3 MomentZ4 MomentE1 MomentE3 $$
$$
1 0.0076 176 3.4 8.5 14.2 19.9 22.2 27.3 39.8 44.9 48.9
58.0 1.43 2.52 5.08 0.94 1.16
2 0.0127 282 3.2 8.5 15.2 21.3 26.6 34.0 40.1 47.5 52.8
59.6 1.56 3.30 8.74 0.93 1.20
3 0.0178 336 2.4 8.0 13.1 20.5 24.7 34.5 42.9 49.1 55.7
58.0 1.61 3.59 10.12 0.93 1.21
4 0.0229 397 5.0 9.6 16.1 22.7 27.0 37.5 44.6 51.6 59.9
63.5 1.62 3.77 12.26 0.93 1.21
5 0.0280 440 3.4 8.4 15.5 19.8 25.5 33.0 38.9 47.5 53.0
58.4 1.58 3.55 10.25 0.93 1.20
6 0.0331 479 4.6 8.6 17.3 21.9 28.0 35.3 41.3 47.0 51.6
58.5 1.58 3.38 9.12 0.93 1.20
7 0.0382 517 3.7 7.9 12.4 19.3 28.6 35.6 42.2 47.2 54.7
59.8 1.55 3.40 10.11 0.93 1.19
8 0.0433 570 2.3 7.9 13.3 20.4 27.4 32.3 38.8 46.3 51.4
57.0 1.54 3.22 8.69 0.94 1.19
9 0.0484 592 2.4 6.6 16.0 22.3 29.1 34.5 41.4 48.0 54.7
60.1 1.55 3.19 7.88 0.93 1.19
10 0.0535 615 2.1 6.0 10.6 17.6 24.4 32.7 40.8 48.0 53.5
59.3 1.51 3.19 9.12 0.94 1.18
11 0.0586 659 2.4 6.8 12.7 18.2 27.9 34.1 41.3 46.6 54.0
59.9 1.51 3.01 7.49 0.94 1.18
12 0.0637 684 2.2 10.7 17.0 21.6 29.4 36.3 43.6 47.8 53.8
58.2 1.52 2.97 6.90 0.93 1.19
13 0.0688 708 1.4 6.1 12.4 20.5 26.0 33.6 40.5 45.2 52.5
58.6 1.53 3.18 8.17 0.94 1.18
14 0.0739 739 1.8 4.5 11.1 20.8 28.8 37.3 46.5 53.9 59.0
63.7 1.63 3.94 13.03 0.93 1.21
15 0.0790 751 3.6 9.3 15.7 22.9 30.8 35.4 42.6 48.6 52.2
58.6 1.55 3.12 7.42 0.93 1.20
16 0.0841 817 2.9 8.2 15.1 22.6 29.0 35.1 41.4 48.5 55.8
62.4 1.58 3.39 8.92 0.93 1.20
17 0.0892 819 1.0 6.2 12.8 19.7 26.5 33.6 40.8 47.5 54.3
59.6 1.51 3.04 7.45 0.94 1.18
18 0.0943 848 2.7 6.6 12.0 21.0 27.5 34.1 40.4 46.7 52.1
58.7 1.50 3.00 7.72 0.94 1.17
19 0.0995 849 1.6 5.8 12.1 19.8 27.9 37.1 43.8 49.8 55.0
59.4 1.53 3.15 8.09 0.94 1.19
20 0.1046 894 3.1 7.7 13.3 20.9 26.6 34.0 43.4 49.9 53.8
59.8 1.56 3.30 8.78 0.93 1.19
21 0.1097 885 1.1 7.0 12.9 20.2 26.7 34.7 41.0 46.7 52.3
59.3 1.50 2.98 7.33 0.94 1.18
22 0.1148 956 2.6 7.9 15.8 22.8 30.0 36.8 41.9 46.5 53.2
58.3 1.54 3.14 7.78 0.93 1.19
23 0.1199 939 2.4 7.2 14.5 21.2 28.5 36.6 41.5 46.6 52.8
59.5 1.51 2.91 6.59 0.94 1.18
24 0.1250 964 2.3 6.0 11.4 19.0 26.9 35.3 41.7 48.3 54.8
59.8 1.50 2.98 7.21 0.94 1.18
25 0.1301 985 2.7 7.8 12.6 19.8 28.8 35.5 40.7 46.6 53.7
58.3 1.49 2.84 6.34 0.94 1.18
26 0.1352 1008 2.7 7.8 14.9 19.2 24.5 31.4 38.1 44.8 53.9
59.6 1.50 2.97 7.36 0.94 1.18
27 0.1403 1021 2.8 7.1 12.6 20.6 28.8 38.5 44.7 50.0 55.8
61.8 1.61 3.79 12.18 0.93 1.21
28 0.1454 1048 1.6 7.3 13.8 20.2 28.1 35.2 41.4 46.9 53.2
57.7 1.56 3.37 9.25 0.93 1.19
29 0.1505 1044 2.9 8.4 16.6 23.2 31.4 38.0 44.6 49.7 54.3
60.1 1.57 3.19 7.62 0.93 1.20
30 0.1556 1138 3.3 8.5 14.2 21.0 27.6 32.2 37.2 44.0 50.3
55.4 1.48 2.80 6.36 0.94 1.17
31 0.1607 1067 2.5 8.0 14.7 20.9 27.6 34.9 42.9 49.0 54.3
60.4 1.54 3.22 8.79 0.93 1.19
32 0.1658 1113 2.7 7.8 14.5 22.7 28.9 34.8 41.5 47.7 53.6
57.8 1.59 3.60 11.34 0.93 1.20
33 0.1709 1128 3.0 9.0 15.6 23.0 29.3 37.0 42.9 48.7 53.9
59.5 1.57 3.35 8.96 0.93 1.20
34 0.1760 1166 3.0 8.8 15.9 23.2 29.4 34.9 41.2 48.7 53.8
59.9 1.56 3.20 7.95 0.93 1.20
35 0.1811 1174 2.2 6.6 13.4 21.5 28.7 35.8 42.1 47.4 53.8
58.3 1.53 3.17 8.49 0.94 1.19
36 0.1862 1207 1.7 6.1 11.8 19.1 25.8 33.5 40.6 48.6 53.4
59.2 1.50 3.01 7.56 0.94 1.17
37 0.1913 1162 2.5 6.6 13.4 20.1 28.6 36.7 44.0 49.9 54.9
61.0 1.56 3.28 8.42 0.93 1.20
38 0.1964 1252 3.8 8.5 13.7 20.9 26.6 32.9 41.0 48.2 55.0
60.4 1.55 3.31 9.05 0.93 1.19
39 0.2015 1186 1.7 6.2 11.5 18.1 24.8 32.4 40.6 47.3 53.4
58.4 1.49 2.96 7.37 0.94 1.17
40 0.2066 1278 3.4 8.6 16.2 21.5 28.6 35.1 42.6 49.5 54.3
60.4 1.54 3.11 7.61 0.93 1.19
41 0.2117 1271 2.4 7.9 14.4 21.8 28.5 36.1 42.5 48.6 54.2
60.1 1.57 3.37 9.41 0.93 1.20
42 0.2168 1281 3.7 8.4 14.3 20.7 30.2 36.3 42.4 47.8 54.4
59.2 1.60 3.61 10.82 0.93 1.20
43 0.2219 1282 3.0 6.4 11.9 17.4 24.5 32.8 40.8 46.8 54.1
59.8 1.48 2.89 6.83 0.94 1.17
44 0.2270 1309 2.0 7.9 14.4 19.9 27.4 32.9 40.5 46.8 53.0
58.4 1.52 3.07 7.54 0.94 1.18
45 0.2321 1369 3.3 7.2 13.6 19.9 26.4 33.2 40.4 47.1 53.5
58.8 1.59 3.89 15.31 0.93 1.20
46 0.2372 1282 3.4 9.0 15.6 21.8 28.3 34.2 40.7 48.2 54.2
59.8 1.61 4.24 22.19 0.93 1.21
47 0.2423 1382 3.2 7.2 13.2 20.8 27.7 35.3 42.3 49.3 55.1
60.9 1.54 3.13 7.67 0.93 1.19
48 0.2474 1354 3.7 8.3 13.1 19.4 26.7 34.9 42.2 48.2 53.9
60.3 1.54 3.13 7.66 0.93 1.19
49 0.2525 1417 4.0 8.3 14.5 20.5 25.4 32.8 41.6 46.5 52.6
59.9 1.56 3.58 12.30 0.93 1.19
50 0.2576 1376 2.8 7.2 14.0 20.2 27.0 34.8 42.9 48.7 54.7
60.2 1.57 3.34 8.87 0.93 1.20
51 0.2627 1430 3.8 8.7 14.5 20.3 26.4 32.9 40.0 46.6 54.5
59.9 1.57 3.42 9.83 0.93 1.20
52 0.2678 1408 4.4 8.9 15.1 21.7 29.3 36.1 42.2 46.9 53.8
59.8 1.57 3.26 8.29 0.93 1.20
53 0.2729 1434 4.0 8.6 13.7 19.8 28.2 35.0 42.0 48.3 55.1
60.3 1.79 7.05 65.68 0.92 1.24
54 0.2780 1445 5.8 9.6 15.6 22.1 29.5 37.2 43.4 49.4 55.8
61.3 1.76 5.74 37.84 0.92 1.24
55 0.2831 1462 5.3 10.3 15.9 22.5 28.3 35.8 41.9 47.9 53.1
59.5 1.63 3.74 11.63 0.92 1.22
56 0.2882 1441 6.5 10.5 17.0 22.6 28.1 34.8 42.4 48.1 53.6
59.2 1.59 3.31 8.47 0.92 1.21
57 0.2933 1576 4.3 7.7 13.2 20.3 27.5 35.2 41.9 48.4 53.6
58.1 1.55 3.23 8.47 0.93 1.20
58 0.2984 1441 5.5 9.3 13.9 20.7 27.3 33.9 42.8 48.8 55.3
61.1 1.63 3.70 10.87 0.92 1.22
59 0.3035 1529 4.4 9.3 14.5 20.7 27.7 34.5 40.1 47.2 53.3
58.1 1.58 3.45 10.14 0.93 1.20
60 0.3086 1328 5.3 9.5 14.8 21.2 28.5 35.8 42.5 49.6 55.0
61.4 1.66 3.94 12.51 0.92 1.23
$$
Totals of Distributions :
61710 3.3 8.0 14.1 20.8 27.7 34.8 41.7 48.0 54.0 59.6
1.57 3.45 11.24 0.02 0.00 (averages)
CENTRIC WILSON Distribution : 1Bar N(Z)
---------------------------
THEORETICAL Distribution
24.8 34.5 41.6 47.3 52.1 56.1 59.7 62.9 65.7 68.3
3.00 15.00 105.00
Observed distribution in ranges of 4*((Sintheta/Lamda)**2)
Range Nref N(Z)
Moment2 Moment3 Moment4
----- ---- ----
------- ------- -------
$TABLE: Centric Moments of <I**k>/<I>**k for k = 0.5,1.5,2,3,4:
$GRAPHS : 1st & 3rd Moments (E) (Expected =
0.798,1.596):0|0.309x0|4:2,17,18:
: 2nd Moment of I or z or E**2 (Expected = 3):0|0.309x0|5:2,14:
: 3rd & 4th Moment of I or z (Expected = 15,105):0|0.309x0|120:2,15,16:
$$
Resln_Range 1/resol^2 Nref Nz1 Nz2 Nz3 Nz4 Nz5 Nz6 Nz7 Nz8 Nz9 Nz10
MomentZ2 MomentZ3 MomentZ4 MomentE1 MomentE3 $$
$$
$$
--
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Eleanor J.Dodson, Chemistry Department, University of York, U.K.
Tel: Home +44 (1904) 42 44 49, work: +44 (1904) 43 25 65
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