1 Topic

CIF files and how to find them

DFT codes need a crystal structure as input. How do we provide that input? And where do we find crystal structure information?

Do as described at the end of the video: search the cif file of KNa2LiTi2Fe2(SiO3)8, inspect a picture of the unit cell, and download the cif file to your computer. Consider your favourite DFT code, and convert this cif file into an input file for that code (quite likely, this unit cell will be too demanding to run an actual DFT calculation, so you don’t need to do that).

You don’t need to report on this task as long as everything goes well. But if you meet a problem that you cannot solve, then please describe it in the forum hereunder. If a problem appeared that you could solve, and about which you think your solution might help others, then please report about it in the forum hereunder.

This is a list of repositories for cif files :

Home Forums cif files

Viewing 3 topics - 1 through 3 (of 3 total)
Viewing 3 topics - 1 through 3 (of 3 total)
  • You must be logged in to create new topics.

expected time: 20m
report time spent (page code AW04A)

Scroll to Top