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<div class="moz-cite-prefix">For 12_B2/m, Wien2k requires
<title>Transform a structure to an alternative setting</title>
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<title>Transform a structure to an alternative setting</title>
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B112/m, which is also called 12 (C 2/m) [unique axis c] cell
choice 2
[<a class="moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-October/017828.html">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-October/017828.html</a>].
You have used the B2/m11 setting.<br>
<br>
On 1/15/2013 2:06 AM, Jinjan Ren wrote:<br>
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<blockquote
cite="mid:permail-20130115090628fe5316b60000737b-ren@message-id.uni-muenster.de"
type="cite">
<pre wrap="">Dear Laurence Marks:
Thank you very much for your email.you are right. The structure
should be wrong. But I don't know where is the wrong of the
structure. The initinal structure of this C2/m (12). But in
wien2k, there is no such space. So I convert convert C2/m to
B2/m as with setstru
(<a class="moz-txt-link-freetext" href="http://www.cryst.ehu.es/cryst/setstru.html">http://www.cryst.ehu.es/cryst/setstru.html</a>). Do you think this
is ok. The initial and fina structure is :
Setting Transformation
Initial structure
Initial Setting: (12) C2/m
12
4.278 10.099 15.375 130.97 90 90
6
Au 1 - 0.000000 0.123880 0.911190
La 1 - 0.500000 0.310770 0.131320
La 2 - 0.000000 0.732630 0.672920
P 1 - 0.000000 0.449600 0.046300
P 2 - 0.500000 0.974100 0.852600
O 1 - 0.000000 0.368300 0.221000
Final structure
Final Setting: B2/m11 (12)
12 #B2/m11
10.0990 15.3750 4.2780 90.00 90.00 130.97
6
Au 1 - 0.123880 0.911190 0.000000
La 1 - 0.310770 0.131320 0.500000
La 2 - 0.732630 0.672920 0.000000
P 1 - 0.449600 0.046300 0.000000
P 2 - 0.974100 0.852600 0.500000
O 1 - 0.368300 0.221000 0.000000
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