How to convert a file from xyz format to cif format?

More Dibya Prakash Rai's questions See All

How to confirm the result of Fe-nano crystal, calculated from wien2k (DFT) ?

I have created a Fe nano-crystal from a supercell method 3x3x3 with 20 Angstrom Vacuum along x y and z-axis. The calculation of DOS shows an energy band gap in both the spin channel, a figure of...

03 April 2016 10,074 11 View

How can I calculate lattice thermal conductivity using phonopy code?

31 December 2015 9,778 7 View

Can anyone provide the structure of Fullerene molecule, benzene and carbon nano-tube for WIEN2K?

Can anyone provide the structure of Fullerene molecule, benzene and carbon nano tube for WIEN2K?

09 October 2014 2,515 2 View

What is the reason for negative Fermi Energy in thin film?

In all bulk calculation the ground state Fermi energy is positive within FP-LAPW method (WIEN2K). Surprisingly, the Fermi energy for thin film is negative. What is the reason for negative Fermi...

08 September 2014 7,459 4 View

How can I calculate the NMR chemical shift?

Has anyone calculate the NMR shifts using WIEN2K code?

06 July 2014 3,493 5 View

Why did the mBJ potential did not increase the band gap in HfNiSn and ZrNiSn (c=1.31210)?

I have calculated the energy band gap of half-Heusler compounds HfNiSn and ZrNiSn (space group F43m) within GGA and TB-mBJ. In most of the previous reports the band gaps are increased with the...

06 July 2014 4,362 0 View

I am concerned about the band gap of transition metal based compounds. My question is which is preferable to study them with LDA+U or mBJ?

Heusler compounds.

09 October 2013 3,966 7 View

What is the reason for current dropping in OER , LSV curve?

I tried four trials of the same Copper Phosphides sample in Alkaline medium ( 0.5M KOH) with Hg/HgO reference electrode and Pt as counter electrode. I used 0.001 V/s scan rate for first three...

10 August 2024 3,629 1 View

Has anyone applied Python in the field of textile engineering for data analysis, automation, or smart textiles?

I'm currently exploring the application of Python in textile engineering, specifically in areas like data analysis, process automation, and the development of smart textiles. I'm interested in...

10 August 2024 7,429 2 View

Adhesion strength of coating?

How can I determine a good adhesion strength range for coatings on polymer surfaces, such as DLC on polymer substrates? Is there a specific threshold for adhesion strength (from T-peel tests)...

10 August 2024 942 3 View

Do interactions between biosphere, carbon cycle, & water cycle impact global warming & interaction between atmosphere & hydrosphere?

How do interactions between the biosphere, the carbon cycle, and the water cycle impact global warming and interaction between the atmosphere and the hydrosphere?

09 August 2024 3,291 2 View

Request Python code?

Request Python code from this article : Gender equity of authorship in pulmonary medicine over the past decade. THANKS!

08 August 2024 6,242 2 View

VASP recognize my insulating alloy structure as not insulating?

Hi, Recently I was running VASP to calculate the spontaneous polarization of my alloy structure. I followed the instructions in this PDF wrote by Dr. Nabin (Nabaraj) Pokhrel, below is my INCAR...

07 August 2024 486 5 View

Why does everyone use vs code?

Visual Studio Code (VS Code) has become a popular choice among developers for several reasons: 1. **Free and Open Source**: VS Code is free to use and open source, making it accessible to...

07 August 2024 7,013 4 View

Who of all of you will help TPEOM to re-originate the Earths atmosphere to it original 5 atmospheric elements/gases?

Global ‘Weather’ has stopped, as ‘aqua thermionic instituted by the ‘Global thermo atmospherics has instituted global thermodynamics of 120º C + and thus all waters are, or have boiled into a...

06 August 2024 8,716 0 View

Why does my protein refolded to beta sheet during thermal denaturation analysis?

Hi! So i attempted to understand a novel protein behavior towards heat application by analyzing its secondary structure change. I subjected the protein to a thermal denaturation analysis using...

06 August 2024 1,989 3 View

Are there instances where molecules with larger molecular weights exhibit greater mobility than those with smaller molecular weights?

Hi, I know that low molecular weight (MW) molecules generally tend to have higher mobility, while high molecular weight molecules tend to have lower mobility. However, in my experimental...

06 August 2024 1,495 2 View

Kulwinder Kaur

sir open xyz with vesta and then save in cif format.

Dibya Prakash Rai

ooH thank you Dr @Kulwinder Kaur

Saleem Ayaz Khan

Hi Dibya P Rai

Another possibility is to use command in terminal

XYZ2struct case.XYZ

it will convert case.XYZ to case.struct and then you can convert case.struct to case.cif using "x struct2cif" sometime vesta has problem with decimal precision.