ist for WIEN2k users
Betreff: Re: [Wien] converting struct file into CIF formant
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 (
https://urldefense.com/v3/__http://w
ence Marks [laurence.ma...@gmail.com]
> Gesendet: Donnerstag, 26. August 2021 10:48
> An: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] converting struct file into CIF formant
>
> Dear Gavin,
>
> Unfortunately it is very possible to create problems by reducing the
> num
iling list for WIEN2k users
Betreff: Re: [Wien] converting struct file into CIF formant
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.shapeso
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
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
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
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://jp-minerals.org/vesta/en/
[2] https://youtu.be/lxMbH71JvHA
[3]
x struct2cif
_
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, 06:57 <413119...@nitt.edu> wrote:
> Respected sir,
>
>
> Is there any way
Respected sir,
Is there any way to convert a .struct file into .cif file format?
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