Questions tagged [vesta]

Questions relating to VESTA (Visualization for Electronic and Structural Analysis). VESTA is a 3D visualization program for structural models, electron/nuclear densities, and crystal morphologies.

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9
votes
2answers
120 views

Lattice representation: change of unit cell

(I use VESTA to visualize supercells with the VASP POSCAR format.) Consider the following cell which has haunted me: ...
8
votes
0answers
39 views

How to predict new Half Metallic materials with higher degree of spin polarization?

Using DFT calculations, how one can predict the new half metallic materials with higher degree of spin polarization. I want to know the steps which have to be followed in prediction of new materials. ...
9
votes
1answer
77 views

How to build the matter modeling model with appropriate tools?

How to build the matter modeling model with appropriate tools? When we perform matter simulation with first-principles calculation, building a reasonable model always be the very first and important ...
7
votes
2answers
208 views

acceptable range of stretching of a lattice unit cell when we do the heterostructure

Currently, I have to put two different materials together to form a heterostructure. I've already transformed the unit cell of material A from trigonal to cubic. Now the unit cell has a rectangular ...
9
votes
2answers
134 views

Creating a heterostructure in VESTA

I have two different crystal structure and I want to create a heterostructure but the problem is that the shape of their unit cell is different. I know how to combine them if their unit cell are same. ...
6
votes
1answer
111 views

Atom legend in VESTA

Is it possible to to display the atom legend in VESTA and export the structure including the legend as a vector/raster image? I found this discussion from 2013 requesting this feature. Has it been ...
11
votes
2answers
76 views

How may I create a CIF for a core-shell nanostructure? Is it possible in VESTA, or elsewhere?

All the tutorials I see online for creating a molecular model are either for small molecules or for crystal systems. I can't seem to figure out how to create a model for a core-shell nanoparticle. Is ...
24
votes
7answers
281 views

Which are the freely available crystal-structure visualization softwares?

I use VESTA mostly for crystal structure visualizations. What other options are available?
17
votes
2answers
159 views

How can I create a .CIF file from x-ray diffraction data in a paper, for compound not found in crystallographic database

I tried to recover a .CIF file (Crystallographic Information File) with the crystal structure for the compound discussed in a paper by Reuter et. al.[1], strontium hydroxide octahydrate - $\ce{Sr(OH)2·...
20
votes
2answers
139 views

How to calculate diffraction pattern from a model of unit cell?

I remember that 20+ years ago we used a program called Powder Cell to calculate diffraction patterns from models of materials (for example, to compare it with experimental data from powder diffraction)...