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<p>To add to what Gavin said, I previously used WIEN2k to calculate
(pseudo-)cubic CH3NH3PbI3. This structure had some geometry
optimization (hence it is not a perfect cube anymore) and internal
positions were optimized with the MSR1a method.<br>
</p>
<p><br>
</p>
<p>If you want to use that structure, the atomic coordinates of all
atoms (including H) and RMT used can be found in the supporting
information for Nano Letters 16 4720 (2016), see:
<a class="moz-txt-link-freetext" href="http://pubs.acs.org/doi/abs/10.1021/acs.nanolett.6b02307">http://pubs.acs.org/doi/abs/10.1021/acs.nanolett.6b02307</a>.</p>
<p><br>
</p>
<p>Regards,</p>
<p>John<br>
</p>
<br>
<div class="moz-cite-prefix">On 2017-09-08 08:05 PM, Gavin Abo
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:502d332e-be7d-1c00-a5e3-205118001350@crimson.ua.edu">
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<p>A brief view in XCrySDen of</p>
<p><br>
</p>
<p>Spacegroup: 221_Pm-3m<br>
</p>
<p>a = b = c = 6.3391</p>
<p>alpha = beta = gamma = 90</p>
<p>Pb (0, 0, 0)</p>
<p>I (0, 0.072, 0.5)<br>
</p>
<p>C (0.426, 0.426, 0.5) or (0.574, 0.574, 0.5)<br>
</p>
<p>N (0.627, 0.627, 0.5)<br>
</p>
<br>
from the article titled "<span class="hlFld-Title">CH<sub>3</sub>NH<sub>3</sub>PbI<sub>3</sub>,
A Potential Solar Cell Candidate: Structural and Spectroscopic
Investigations</span>" [ <a class="moz-txt-link-freetext"
href="http://pubs.acs.org/doi/abs/10.1021/acs.jpca.6b09718"
moz-do-not-send="true">http://pubs.acs.org/doi/abs/10.1021/acs.jpca.6b09718</a>
] shows overlapping atoms indicating that this structure may have
a partial occupancy.<br>
<br>
WIEN2k does not accept case.struct files having a partial
occupancy. Reference the links in the post at:<br>
<br>
<a class="moz-txt-link-freetext"
href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13806.html"
moz-do-not-send="true">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13806.html</a><br>
<br>
<div class="moz-cite-prefix">On 9/8/2017 3:44 AM, AJAY SINGH VERMA
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:PS1PR03MB17086675D6A81FA530E995ECE2950@PS1PR03MB1708.apcprd03.prod.outlook.com">
<style type="text/css" style="display:none;"><!-- P {margin-top:0;margin-bottom:0;} --></style>
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<div style="font-family: Calibri, Helvetica, sans-serif,
serif, EmojiFont; font-size: 16px; margin-top: 0px;
margin-bottom: 0px;"> Dear Sir,</div>
<div style="font-family: Calibri, Helvetica, sans-serif,
serif, EmojiFont; font-size: 16px; margin-top: 0px;
margin-bottom: 0px;"> thanks for your guidance about the cif
files.</div>
<div style="font-family: Calibri, Helvetica, sans-serif,
serif, EmojiFont; font-size: 16px; margin-top: 0px;
margin-bottom: 0px;"> but i am trying to generate a struct
file for CH3NH3PbI3 cubic with space group Pm-3m (221).</div>
<div style="font-family: Calibri, Helvetica, sans-serif,
serif, EmojiFont; font-size: 16px; margin-top: 0px;
margin-bottom: 0px;"> I am facing the problem in the
position OR coordinates of C & H</div>
<div style="font-family: Calibri, Helvetica, sans-serif,
serif, EmojiFont; font-size: 16px; margin-top: 0px;
margin-bottom: 0px;"> Kindly help me.</div>
<div style="font-family: Calibri, Helvetica, sans-serif,
serif, EmojiFont; font-size: 16px; margin-top: 0px;
margin-bottom: 0px;"> thanks</div>
<br>
</div>
</blockquote>
<br>
<br>
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