Dear Mr. Hammand,
These are several websites I often referred to, hope it helps.
https://www.ccdc.cam.ac.uk/structures/https://materialsproject.org/materials/mp-995203/#https://materialsproject.org/materials/mp-995214/#https://next-gen.materialsproject.org/materials?elements=C%2CH%2CN%2CPbhttps://
Dear Mr. Hammand,
Could you please give some(1 or 2) examples to illustrate the difference, or
just paste the format of Avorgado, so that we would be easier to reach the
question?Thanks.
Hsin-Ying Lu
在 2024年2月20日 星期二 上午06:03:43 [GMT+8]， Microsoft.com
team 寫道：
Dear HusakThanks a lot for
Dear Mr. Hammad,
Could you please give some(1 or 2) examples to illustrate the difference, or
just paste the format of Avorgado, so that we would be easier to reach the
question?Thanks.
Hsin-Ying Lu
在 2024年2月20日 星期二 上午06:03:43 [GMT+8]， Microsoft.com
team 寫道：
Dear HusakThanks a lot for
Dear Tarek Hammad
You can easily build a molecular structure with the Avogadro GUI
https://avogadro.cc/
and preoptimize it with its built-in force field.
If your molecule has a lot of conformers/rotamers you should find and
sort them to identify the global minimum. An excellent and easy to
Dear Tarek
A very elegant way to get molecular coordinates is via SMILES (symbolic
molecular specs) and OpenBabel.
SMILES:
https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system
OpenBabel: converts SMILES string to 3D coordinates
http://openbabel.org/ (on Debian-based linux
Hi all,
I want to know some basic details about the incorporation of one atom at
another atom position (*to create input file)*; let say I want to
incorporate in the cubic phase with Pm3m space group, the Sr2+/Bi3+ ions
occupy 1(a) sites at (0, 0, 0), Si4+/Fe2+/Cu5+ ions occupy 1(b) sites at
(1/2,
