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<p>Hi,</p>
<p>I'm not sure to understand your question, but if what you mean is
that the primitive cell of Ga2O3 has all angles different from
90º, this is the normal situation for any monoclinic centered
lattice. In fact there is still symmetry there; you will see that
two of the primitive unit cell length parameters coincide, as well
as two of the angles. This is due to the presence of a symmetry
plane.<br>
</p>
<p>Besides this, you should note that even a fully triclinic cell is
not necessarily of space group P1; it might be also group P-1
(group number 2) if it has an inversion center of symmetry.</p>
<p>All the best,</p>
<p>JC Conesa<br>
</p>
<div class="moz-cite-prefix">El 01/04/2019 a las 4:18, Ankit Sharma
escribió:<br>
</div>
<blockquote type="cite"
cite="mid:CAG-Jaj9+x58i59tSGF5cTbACKPQ3s9wS3ivkO1e4e6TktARV+w@mail.gmail.com">
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<div>Hi,</div>
<div>Thank you very much for the reply Dr. Conesa.</div>
<div>As a follow up question, is it a convention to represent
the symmetry of the primitive unit cell as that of the
conventional cell because by looking at the crystal structure
of the primitive unit cell for the above mentioned system i.e
Gallium Oxide, it appears to be triclinic and hence the P1
symmetry.</div>
<div><br>
</div>
<div>Thank You,</div>
<div>Ankit Sharma</div>
<div>University at Buffalo<br>
</div>
</div>
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<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Sun, Mar 31, 2019 at 12:55
PM Ankit Sharma <<a href="mailto:ankitub31@gmail.com"
moz-do-not-send="true">ankitub31@gmail.com</a>> wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px
0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div dir="ltr">
<div dir="ltr">
<div>Hi,</div>
<div>I am working with Gallium Oxide which has a 20 atom
conventional cell with the space group of <b>C2/m </b>and
a 10 atom primitive cell with space group of <b>P1 </b>(materials
project): <a
href="https://materialsproject.org/materials/mp-886/#"
target="_blank" moz-do-not-send="true">https://materialsproject.org/materials/mp-886/#</a>.</div>
<div><br>
</div>
<div>When I run scf calculations on conventional cell the
output clearly states as <b>C2/m </b>symmetry, but for
the primitive cell too, the output is again <b>C2/m</b>.</div>
<div>I am unable to figure out the reason for it. Am I
missing something? Any help in this regard will be
greatly appreciated. Attached is the cif file from the
materials project for reference for both the
conventional and the primitive unit cells and the input
and output files for the fake run to determine the
symmetry.<br>
</div>
<div><br>
</div>
<div>Thank You,</div>
<div>Ankit Sharma</div>
<div>University at Buffalo<br>
</div>
</div>
</div>
</blockquote>
</div>
<br>
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<pre class="moz-quote-pre" wrap="">_______________________________________________
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</blockquote>
<pre class="moz-signature" cols="72">--
José C. Conesa
Instituto de Catálisis y Petroleoquímica, CSIC
Marie Curie 2, Madrid, Spain
<a class="moz-txt-link-abbreviated" href="http://www.icp.csic.es">www.icp.csic.es</a>
Tel. (+34)915854766
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