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<div class="moz-cite-prefix">Dear Bob,</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">thank you for your report.<br>
</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">On 2023-04-07 05:38, bob wrote:<br>
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<blockquote type="cite"
cite="mid:C88705FD-A98E-4078-B7E6-1742BA683186@whu.edu.cn">
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font-variant-ligatures: normal; text-decoration-thickness:
initial;" class=""><font class="">I am writing to bring to your
attention an issue with the COD ID (see codID-563). There
seems to be an atomic overlap problem with 563 structures,
specifically with the COD-1510278 as can be seen in the
attached image.</font></div>
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font-variant-ligatures: normal; text-decoration-thickness:
initial;" class=""><font class="">Could you kindly investigate
this issue and let me know if it can be rectified? I would
greatly appreciate your assistance in this matter.</font></div>
</blockquote>
<p>The issue that you are reporting is not a bug but an intended
description of the structures, at least in the COD <font class="">1510278.
In this entry, the two atoms, Au and Pt, are on exactly the same
site (xyz = 0.0 0.0 0.0), and have occupancies 0.5, meaning that
this is 50:50 ratio Pt:Au alloy; each site in such crystal is
either Au or Pt with 50% probability (thus the entry reports a </font><font
class=""><i>substitutional alloy </i>[1]<i>)</i>. Whether this
is indeed a correct alloy structure needs to be consulted in the
original paper
(<a class="moz-txt-link-freetext" href="https://doi.org/10.1524/zpch.1985.144.144.223/html">https://doi.org/10.1524/zpch.1985.144.144.223/html</a>), but from
the data perspective the description is correct.</font></p>
<p><font class="">Other entries in the COD might have different
reasons for the atoms to be too close – substitutional disorder,
incorrectly marked positional disorder, incorrectly solved or
recorded structures, etc. When we find incorrect descriptions,
we do correct them manually, but this is a very time-consuming
work, so we cannot promise to fix all issues quickly, and we
have to triage them by importance.</font></p>
<p><font class="">Thus, it is ultimately your responsibility as a
COD user to interpret COD structures as was intended by the
authors (as in the case of </font>COD <font class="">1510278),
and to filter our those structures that are not suitable for
your investigation for one reason or another.</font></p>
<p><font class="">Sincerely yours,<br>
Saulius</font></p>
<p><font class="">Refs.:</font></p>
<p><font class="">[1] Wikipedia. Alloy; sect. "Mechanisms" (2023).
URL: <a class="moz-txt-link-freetext" href="https://en.wikipedia.org/wiki/Alloy">https://en.wikipedia.org/wiki/Alloy</a> [accessed
2023-04-07T09:44+03:00]<br>
</font></p>
<pre class="moz-signature" cols="72">--
Dr. Saulius Gražulis
Vilnius University, Life Science Center, Institute of Biotechnology
Saulėtekio al. 7, LT-10257 Vilnius, Lietuva (Lithuania)
phone (office): (+370-5)-2234353, mobile: (+370-684)-49802, (+370-614)-36366
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