[Wien] converting struct file into CIF formant

[Laurence Marks]

Dear Gavin,

Unfortunately it is very possible to create problems by reducing the number
of digits; Wien2k may not find the full symmetry.

I will mention a different code, Cryscon (
http://www.shapesoftware.com/00_Website_Homepage/). 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.

_____
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
www.numis.northwestern.edu

On Thu, Aug 26, 2021, 00:11 Gavin Abo <gabo13279 at gmail.com> wrote:

> Prof. Marks,
>
> Appreciate the warning and rhetorical questions.
>
> I downloaded your "ct1c00630_si_002.zip" file at [1] and extracted 1x1.cif
> from it.
>
> I opened it in the Windows 64-bit Edition of VESTA version 3.5.7 and
> exported it from VESTA as a .cif.
>
> Indeed, that VESTA version takes the 8 places after the decimal point and
> truncates the atomic positions to 6 places.
>
> 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.
>
>                                                          For example, your
> .cif: Ti001  z=0.20224167
>
>                                                              VESTA
> exported .cif: Ti001  z=0.202242
>
> From Bilbao's "Export to Standard CIF format" button: Ti001  z=0.20224
>
> 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.
> [1] https://doi.org/10.1021/acs.jctc.1c00630
> <https://urldefense.com/v3/__https://doi.org/10.1021/acs.jctc.1c00630__;!!Dq0X2DkFhyF93HkjWTBQKhk!ClBSYJ_VC4eq5JWBvdGTKrSdzNRF9yTNv8oCw0D5JJOEZIi9nN0otEmrykeORpXftlM7Ng$>
> [2] https://www.cryst.ehu.es/cgi-bin/cryst/programs/mcif2vesta/index.php
> <https://urldefense.com/v3/__https://www.cryst.ehu.es/cgi-bin/cryst/programs/mcif2vesta/index.php__;!!Dq0X2DkFhyF93HkjWTBQKhk!ClBSYJ_VC4eq5JWBvdGTKrSdzNRF9yTNv8oCw0D5JJOEZIi9nN0otEmrykeORpUXrS6OPw$>
> [3] https://en.wikipedia.org/wiki/Significant_figures
> <https://urldefense.com/v3/__https://en.wikipedia.org/wiki/Significant_figures__;!!Dq0X2DkFhyF93HkjWTBQKhk!ClBSYJ_VC4eq5JWBvdGTKrSdzNRF9yTNv8oCw0D5JJOEZIi9nN0otEmrykeORpU6sooZAw$>
> [4] https://en.wikipedia.org/wiki/List_of_text_editors
> <https://urldefense.com/v3/__https://en.wikipedia.org/wiki/List_of_text_editors__;!!Dq0X2DkFhyF93HkjWTBQKhk!ClBSYJ_VC4eq5JWBvdGTKrSdzNRF9yTNv8oCw0D5JJOEZIi9nN0otEmrykeORpV2G4zGEg$>
> [5] https://journals.iucr.org/services/cif/publcif/
> <https://urldefense.com/v3/__https://journals.iucr.org/services/cif/publcif/__;!!Dq0X2DkFhyF93HkjWTBQKhk!ClBSYJ_VC4eq5JWBvdGTKrSdzNRF9yTNv8oCw0D5JJOEZIi9nN0otEmrykeORpWDsd3Arw$>
> [6] https://www.ccdc.cam.ac.uk/Community/csd-community/encifer/
> <https://urldefense.com/v3/__https://www.ccdc.cam.ac.uk/Community/csd-community/encifer/__;!!Dq0X2DkFhyF93HkjWTBQKhk!ClBSYJ_VC4eq5JWBvdGTKrSdzNRF9yTNv8oCw0D5JJOEZIi9nN0otEmrykeORpU33r7mOA$>
> [7] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf
> <https://urldefense.com/v3/__http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf__;!!Dq0X2DkFhyF93HkjWTBQKhk!ClBSYJ_VC4eq5JWBvdGTKrSdzNRF9yTNv8oCw0D5JJOEZIi9nN0otEmrykeORpXPqHimLw$>
>
> Thanks,
>
> Gavin
> On 8/25/2021 6:35 AM, Laurence Marks wrote:
>
> Sorry Gavin, but I would be very cautious about these versions. Do they
> preserve symmetry, and do they have 8 digits? Do they truly obey the CIF
> definitions? (struct2cif somewhat does).
>
> _____
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought", Albert Szent-Györgyi
> www.numis.northwestern.edu
>
> On Wed, Aug 25, 2021, 07:32 Gavin Abo <gabo13279 at gmail.com> wrote:
>
>> See VESTA's website [1] on how it exports cif [2] and opens a .struct
>> file.
>>
>> CrystalMaker also has a "Import Data From: WIEN2k Structure" and "Export
>> Data To: CIF" according to its website [3].
>>
>> [1]
>> https://urldefense.com/v3/__https://jp-minerals.org/vesta/en/__;!!Dq0X2DkFhyF93HkjWTBQKhk!C_JxdE8odmmFbEg_k6yfO4xFqawhI9g4ti7tweHCZt4sH2crsKyqO2XT0p8NJKL-f_jFpQ$
>> [2]
>> https://urldefense.com/v3/__https://youtu.be/lxMbH71JvHA__;!!Dq0X2DkFhyF93HkjWTBQKhk!C_JxdE8odmmFbEg_k6yfO4xFqawhI9g4ti7tweHCZt4sH2crsKyqO2XT0p8NJKKY62ZEnw$
>> [3]
>> https://urldefense.com/v3/__http://crystalmaker.com/crystalmaker/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!C_JxdE8odmmFbEg_k6yfO4xFqawhI9g4ti7tweHCZt4sH2crsKyqO2XT0p8NJKJ4aeXwDg$
>>
>> On 8/25/2021 5:56 AM, 413119008 at nitt.edu wrote:
>> > Respected sir,
>> >
>> >
>> >             Is there any way to convert a .struct file into .cif file
>> > format?
>
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