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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How to rotate layer of heterostructure and save it to fractional coordinate using VESTA?

I'm building multilayer structure. I build the heterostructure importing the the to phase of structure in VESTA File -> New structure -> Phase -> Import ...
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2 votes
1 answer
48 views

How to export .xyz files from VESTA of crystal viewed along different crystallographic axes

I've only been able to export atomic coordinates for a crystal when looking down the c axis, but I need to do so along the a and b axis as well. I've tried changing the Projection Vector in the ...
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4 votes
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Changing global cartesian coordinate system with VESTA

I began with an imported a .cif file from materials project and have updated the structure to my specifications. I would like to change the global cartesian coordinate system so that I can project the ...
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4 votes
0 answers
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Space group issue with XYZ, VASP formats in VESTA

I am facing an issue while converting .cif/.vesta files into .xyz and ...
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6 votes
1 answer
183 views

How to transform lattice in VESTA

Can anyone please help me transform $\ce{LiCoO2}$ hexagonal cell ($a \times a \times c$) to orthorhombic cell ($a \times a \sqrt{3} \times 1$) and hexagonal cell ($a \sqrt{3} \times a \sqrt{3}\times 1$...
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7 votes
1 answer
202 views

Unit Cell Parameters for VASP Calculations

For background, I have never used VASP before and have limited knowledge of how the software works. I am working on a program for the automation of structural creation for 2D materials. I am more of a ...
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  • 171
8 votes
1 answer
143 views

How to choose a proper rotation matrix and apply it to rotate unit cell about Cartesian axis

In this paper, they have rotated the unit cell using a rotation matrix, so the axes are aligned with the atomic bonds. I would like to know how they calculated that rotation matrix, and which software ...
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  • 5,546
7 votes
1 answer
62 views

Changing orientation of SQS structure generated from ATAT

I generated the following SQS cell using ATAT (the sructure is converted to POSCAR format) ...
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  • 71
6 votes
0 answers
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How to create a CIF using VESTA? [closed]

I am looking into double perovskite materials. One of the possible materials is $\ce{Cs4CuSb2Cl12}$. Now, although there are a few papers which have done ab intio calculations but none of the common ...
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4 votes
1 answer
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wurtzite unit cell of ZnO

am looking to draw wurtzite unit cell of ZnO, and i find two of them and the second one how can I draw the first one in software like vesta?
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  • 43
6 votes
1 answer
115 views

How to work with unit cells in Vesta

I am really confused about why whenever I add one molecule into vesta, around 6 show up randomly not at that position? What's the correct procedure for working unit cells? Thank you!
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  • 373
8 votes
1 answer
412 views

Help understanding square root notation of supercell

I often see supercells and slabs explained like this: $2\sqrt{2} \times 6$ slab of $\ce{MoS2}$ (001) $\sqrt{2} \times \sqrt{2} \times 2$ supercell of $\ce{Y Ba(1−x)Sr(x)CuFeO5}$ (see here). Take $\...
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9 votes
1 answer
126 views

Problems with finding the unit cell from a CIF file and extracting XYZ coordinates using a software

I got hold of a CIF file for a material that I am interested in. I am trying to isolate the xyz coordinates of the molecules. However, when I open the CIF file in VESTA, I get a near-infinite periodic ...
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13 votes
1 answer
201 views

Extracting molecular structure from CIF file using VESTA or Mercury

I am trying to extract XYZ coordinates from a CIF file for a molecule to use in DFT calculations. I have Mercury and Vesta installed on my computer. Whenever I open the files, I get the following ...
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8 votes
1 answer
154 views

When import volumetric data (spin density of CHGCAR) to VESTA which option should we pick here?

I am trying to plot SPIN DENSITY isosurfaces using VESTA. I have used vaspkit option 312 to create ...
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  • 5,546
8 votes
2 answers
287 views

Extracting the coordinates of a super cell in Vesta or Avogadro

I am trying to use a program such as Vesta or Avogadro to build a super cell from a .cif file for a molecular crystal. In neither program can I seem to figure out how to order the output of the ...
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  • 1,309
5 votes
1 answer
54 views

SiC surface reconstruction

I know how to cleave surfaces with integer Miller indices, however I wonder how I could cleave a $(\sqrt{3} \times \sqrt{3}) R30$ reconstruction of $(001)\,\, 4H-SiC$. I have found a nice link to O-...
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  • 151
6 votes
1 answer
56 views

Generating glass nanocomposite structure in VESTA

I want to draw Pd(75)Au(5)Si(20) metallic glass nanocomposite. How to draw exact this metallic glass nanocomposite.
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7 votes
1 answer
74 views

How To make 2D Quantum dots in VESTA

I want to know how to make 2D Quantum dots in Vesta?
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  • 219
6 votes
1 answer
245 views

Build VESTA supercell with two domains

I would like to build a supercell with vesta. As a starting point I have a unit cell with polarization, I used it as my first structure in Vesta. File -> New Structure -> Import The supercell ...
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  • 261
10 votes
2 answers
197 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: ...
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8 votes
1 answer
71 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. ...
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  • 2,269
14 votes
1 answer
208 views

How to build matter modeling models with appropriate tools?

When we perform matter simulation with first-principles calculation, building a reasonable model always be the very first and important step. However, people utilize different tools to build their ...
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8 votes
2 answers
263 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 ...
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  • 2,673
9 votes
2 answers
656 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. ...
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7 votes
1 answer
1k 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 ...
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12 votes
2 answers
286 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 ...
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  • 1,081
29 votes
16 answers
2k views

What are the freely available crystal-structure visualization softwares?

I use VESTA mostly for crystal structure visualizations. What other options are available?
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  • 8,362
18 votes
2 answers
654 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·...
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  • 3,696
21 votes
2 answers
676 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)...
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  • 1,485