<div dir="auto"><div>Dear Gavin,</div><div dir="auto"><br></div><div dir="auto">Unfortunately it is very possible to create problems by reducing the number of digits; Wien2k may not find the full symmetry.</div><div dir="auto"><br></div><div dir="auto">I will mention a different code, Cryscon (<a href="http://www.shapesoftware.com/00_Website_Homepage/">http://www.shapesoftware.com/00_Website_Homepage/</a>). It is shareware, so you are requested to pay a modest fee. In addition to converting struct to CIF with 8 digits, it will also transform axes and change symmetries which is really useful.<br><br><div data-smartmail="gmail_signature" dir="auto">_____<br>Professor Laurence Marks<br>"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Györgyi<br><a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a></div><br><div class="gmail_quote" dir="auto"><div dir="ltr" class="gmail_attr">On Thu, Aug 26, 2021, 00:11 Gavin Abo <<a href="mailto:gabo13279@gmail.com">gabo13279@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>
<p>Prof. Marks,</p>
<p>Appreciate the warning and rhetorical questions.</p>
<p>I downloaded your "ct1c00630_si_002.zip" file at [1] and
extracted 1x1.cif from it.</p>
<p>I opened it in the Windows 64-bit Edition of VESTA version 3.5.7
and exported it from VESTA as a .cif.</p>
<p>Indeed, that VESTA version takes the 8 places after the decimal
point and truncates the atomic positions to 6 places.</p>
<p>I also uploaded the 1x1.cif in the Structure Data Converter &
Editor of Bilbao Crystallographic Server [2] and it could not read
the Symmetry Operations from the cif and truncated to 5 places.</p>
<p> For
example, your .cif: Ti001 z=0.20224167 <br>
</p>
<p>
VESTA exported .cif: Ti001 z=0.202242<br>
</p>
<p>From Bilbao's "Export to Standard CIF format" button: Ti001
z=0.20224</p>
<p>Should significant digits [2] be of concern, I will have to copy
the value from StructGen for example and use a text editor [4] to
adjust the exported .cif from those software programs. Or perhaps
a software program like publCIF [5] or EnCIFer [6] would work
instead of a text editor to edit the .cif. Or I could use
WIEN2k's .struct to .cif converter command "x struct2cif" (or "x
cif2struct" to go the opposite way) described in the WIEN2k
usersguide [7] as you have already mentioned.<br>
</p>
[1] <a href="https://urldefense.com/v3/__https://doi.org/10.1021/acs.jctc.1c00630__;!!Dq0X2DkFhyF93HkjWTBQKhk!ClBSYJ_VC4eq5JWBvdGTKrSdzNRF9yTNv8oCw0D5JJOEZIi9nN0otEmrykeORpXftlM7Ng$" target="_blank" rel="noreferrer">https://doi.org/10.1021/acs.jctc.1c00630</a><br>
[2]
<a href="https://urldefense.com/v3/__https://www.cryst.ehu.es/cgi-bin/cryst/programs/mcif2vesta/index.php__;!!Dq0X2DkFhyF93HkjWTBQKhk!ClBSYJ_VC4eq5JWBvdGTKrSdzNRF9yTNv8oCw0D5JJOEZIi9nN0otEmrykeORpUXrS6OPw$" target="_blank" rel="noreferrer">https://www.cryst.ehu.es/cgi-bin/cryst/programs/mcif2vesta/index.php</a><br>
[3] <a href="https://urldefense.com/v3/__https://en.wikipedia.org/wiki/Significant_figures__;!!Dq0X2DkFhyF93HkjWTBQKhk!ClBSYJ_VC4eq5JWBvdGTKrSdzNRF9yTNv8oCw0D5JJOEZIi9nN0otEmrykeORpU6sooZAw$" target="_blank" rel="noreferrer">https://en.wikipedia.org/wiki/Significant_figures</a><br>
[4] <a href="https://urldefense.com/v3/__https://en.wikipedia.org/wiki/List_of_text_editors__;!!Dq0X2DkFhyF93HkjWTBQKhk!ClBSYJ_VC4eq5JWBvdGTKrSdzNRF9yTNv8oCw0D5JJOEZIi9nN0otEmrykeORpV2G4zGEg$" target="_blank" rel="noreferrer">https://en.wikipedia.org/wiki/List_of_text_editors</a><br>
[5] <a href="https://urldefense.com/v3/__https://journals.iucr.org/services/cif/publcif/__;!!Dq0X2DkFhyF93HkjWTBQKhk!ClBSYJ_VC4eq5JWBvdGTKrSdzNRF9yTNv8oCw0D5JJOEZIi9nN0otEmrykeORpWDsd3Arw$" target="_blank" rel="noreferrer">https://journals.iucr.org/services/cif/publcif/</a><br>
[6] <a href="https://urldefense.com/v3/__https://www.ccdc.cam.ac.uk/Community/csd-community/encifer/__;!!Dq0X2DkFhyF93HkjWTBQKhk!ClBSYJ_VC4eq5JWBvdGTKrSdzNRF9yTNv8oCw0D5JJOEZIi9nN0otEmrykeORpU33r7mOA$" target="_blank" rel="noreferrer">https://www.ccdc.cam.ac.uk/Community/csd-community/encifer/</a><br>
[7]
<a href="https://urldefense.com/v3/__http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf__;!!Dq0X2DkFhyF93HkjWTBQKhk!ClBSYJ_VC4eq5JWBvdGTKrSdzNRF9yTNv8oCw0D5JJOEZIi9nN0otEmrykeORpXPqHimLw$" target="_blank" rel="noreferrer">http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf</a><br>
<p>Thanks,</p>
<p>Gavin<br>
</p>
<div>On 8/25/2021 6:35 AM, Laurence Marks
wrote:<br>
</div>
<blockquote type="cite">
<div dir="auto">Sorry Gavin, but I would be very cautious about
these versions. Do they preserve symmetry, and do they have 8
digits? Do they truly obey the CIF definitions? (struct2cif
somewhat does).<br>
<br>
<div data-smartmail="gmail_signature">_____<br>
Professor Laurence Marks<br>
"Research is to see what everybody else has seen, and to think
what nobody else has thought", Albert Szent-Györgyi<br>
<a href="http://www.numis.northwestern.edu" target="_blank" rel="noreferrer">www.numis.northwestern.edu</a></div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Wed, Aug 25, 2021, 07:32
Gavin Abo <<a href="mailto:gabo13279@gmail.com" target="_blank" rel="noreferrer">gabo13279@gmail.com</a>> wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">See VESTA's
website [1] on how it exports cif [2] and opens a .struct
file.<br>
<br>
CrystalMaker also has a "Import Data From: WIEN2k Structure"
and "Export <br>
Data To: CIF" according to its website [3].<br>
<br>
[1] <a href="https://urldefense.com/v3/__https://jp-minerals.org/vesta/en/__;!!Dq0X2DkFhyF93HkjWTBQKhk!C_JxdE8odmmFbEg_k6yfO4xFqawhI9g4ti7tweHCZt4sH2crsKyqO2XT0p8NJKL-f_jFpQ$" rel="noreferrer noreferrer noreferrer" target="_blank">https://urldefense.com/v3/__https://jp-minerals.org/vesta/en/__;!!Dq0X2DkFhyF93HkjWTBQKhk!C_JxdE8odmmFbEg_k6yfO4xFqawhI9g4ti7tweHCZt4sH2crsKyqO2XT0p8NJKL-f_jFpQ$</a>
<br>
[2] <a href="https://urldefense.com/v3/__https://youtu.be/lxMbH71JvHA__;!!Dq0X2DkFhyF93HkjWTBQKhk!C_JxdE8odmmFbEg_k6yfO4xFqawhI9g4ti7tweHCZt4sH2crsKyqO2XT0p8NJKKY62ZEnw$" rel="noreferrer noreferrer noreferrer" target="_blank">https://urldefense.com/v3/__https://youtu.be/lxMbH71JvHA__;!!Dq0X2DkFhyF93HkjWTBQKhk!C_JxdE8odmmFbEg_k6yfO4xFqawhI9g4ti7tweHCZt4sH2crsKyqO2XT0p8NJKKY62ZEnw$</a>
<br>
[3] <a href="https://urldefense.com/v3/__http://crystalmaker.com/crystalmaker/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!C_JxdE8odmmFbEg_k6yfO4xFqawhI9g4ti7tweHCZt4sH2crsKyqO2XT0p8NJKJ4aeXwDg$" rel="noreferrer noreferrer noreferrer" target="_blank">https://urldefense.com/v3/__http://crystalmaker.com/crystalmaker/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!C_JxdE8odmmFbEg_k6yfO4xFqawhI9g4ti7tweHCZt4sH2crsKyqO2XT0p8NJKJ4aeXwDg$</a>
<br>
<br>
On 8/25/2021 5:56 AM, <a href="mailto:413119008@nitt.edu" rel="noreferrer noreferrer" target="_blank">413119008@nitt.edu</a>
wrote:<br>
> Respected sir,<br>
><br>
><br>
> Is there any way to convert a .struct file
into .cif file <br>
> format?</blockquote>
</div>
</blockquote>
</div>
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