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.
39
questions
6
votes
2
answers
238
views
Change cif file into vesta format
I have 100 .cif files.
I want to convert them all to .vesta files through vesta software (https://jp-minerals.org/vesta/en/download.html).
I know I can choose them one by one and convert them.
Is ...
- 61
3
votes
1
answer
39
views
Do I have to use Rwp, RI, Rf and atomic displacement parameter B to create a CIF file?
I want to create the CIF file of CuI using VESTA software.I used the following parameters to create my CIF : space group, lattice parameter, the angles (alpha, beta and gamma), atomic positions of Cu ...
- 1,409
5
votes
0
answers
47
views
Is there a free software to build a crystal shape that is cut with a specific angle plane (like 40 degrees), which is not implemented in Vesta?
I would like to cut $\ce{SrTiO3}$ with a specific angle of 40 degrees, or to choose an angle plane which is not implemented in the Vesta software.
Could you please recommend a free software to build ...
- 51
2
votes
1
answer
83
views
How do I know which is the asymmetric unit of a unit cell?
I need the number of independent atoms in the asymmetric unit
I have to introduce them in this form:
...
- 153
4
votes
1
answer
168
views
Maximum bond length in Vesta
I need some cutoff radii to count bonds between different atoms in my system. When a .cif file is opened in Vesta, there are some default values of min and max bond lengths between two atomic species. ...
- 91
6
votes
1
answer
199
views
How are the simulated powder diffraction patterns calculated in CCDC Mercury?
From my understanding, programs like CCDC Mercury and VESTA are able to extract some information from imported .CIF files of molecules but then complete calculations to output a simulated X-ray ...
- 63
2
votes
0
answers
47
views
One query about making the bilayer structure [closed]
I want to make one 2d bilayer structure in AB stacking. I made it first in AA stacking. Now I need to figure out how to convert that structure in AB stacking. In literature, I read, "By laterally ...
- 333
1
vote
0
answers
36
views
How Can I Create a 2D Silicon Carbide Structure using VESTA
I'm just getting started with VESTA. SO I'm fairly new to it. Can anyone suggest me how to build a 2D structure of Silicon Carbide (SiC)? Or any documentation would also help.
Thanks .
- 19
6
votes
2
answers
102
views
Modelling Pd(111) and Pd(100) Surface Oxides Through VESTA
I want to build unit cells for Pd surface oxide models, but I am not sure how to begin as I am new to using VESTA. On Pd(100), the most stable surface oxide structure is √5x√5 R27o. On Pd(111), the ...
- 111
2
votes
0
answers
170
views
How to rotate layer of heterostructure and save it to fractional coordinate using VESTA? [closed]
I'm building multilayer structure. I build the heterostructure importing the the to phase of structure in VESTA
File -> New structure -> Phase -> Import
...
- 121
3
votes
1
answer
310
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 ...
- 39
4
votes
0
answers
274
views
Changing global cartesian coordinate system with VESTA [closed]
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 ...
- 141
4
votes
0
answers
228
views
Space group issue with XYZ, VASP formats in VESTA [closed]
I am facing an issue while converting .cif/.vesta files into .xyz and ...
- 41
7
votes
2
answers
2k
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 ($a \sqrt{3} \times a \sqrt{3}\times 1$...
- 1,995
7
votes
1
answer
832
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 ...
- 171
8
votes
1
answer
528
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 ...
- 5,593
7
votes
1
answer
161
views
Changing orientation of SQS structure generated from ATAT
I generated the following SQS cell using ATAT (the sructure is converted to POSCAR format)
...
- 71
6
votes
0
answers
254
views
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 ...
- 1,641
4
votes
1
answer
110
views
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?
- 43
6
votes
1
answer
678
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!
- 373
10
votes
2
answers
1k
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 $\...
- 103
9
votes
1
answer
290
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 ...
13
votes
1
answer
847
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 ...
8
votes
1
answer
311
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 ...
- 5,593
8
votes
2
answers
580
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 ...
- 1,453
5
votes
1
answer
74
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-...
- 161
6
votes
1
answer
75
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.
6
votes
0
answers
110
views
6
votes
1
answer
432
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 ...
- 261
11
votes
2
answers
347
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:
...
- 5,095
8
votes
1
answer
81
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. ...
- 2,481
14
votes
1
answer
225
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 ...
- 14.7k
8
votes
2
answers
295
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 ...
- 2,763
9
votes
2
answers
975
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. ...
- 2,763
7
votes
1
answer
2k
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 ...
- 1,942
13
votes
2
answers
418
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 ...
- 1,121
31
votes
20
answers
7k
views
What are the freely available crystal-structure visualization softwares?
I use VESTA mostly for crystal structure visualizations.
What other options are available?
- 8,702
18
votes
2
answers
1k
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·...
- 3,878
22
votes
3
answers
1k
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)...
- 1,685