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Software/database for simple crystal structure design?

  1. Sep 6, 2012 #1

    Does anyone know any (free) software for generating simple crystal structures like forms of SiO2 or TiO2? It must be a really common problem.

    My current strategy is to search the web for hours until I get lucky. There are online databases which have really complicated structures from scientific papers, but I just want simple crystal structures (in xyz or pdb format, for example).

    Any advice would be appreciated!

    Thank you!

    Last edited: Sep 6, 2012
  2. jcsd
  3. Sep 6, 2012 #2
    Hi I guess you could use PowderCell to visualize the structure. You can define your own structure from atom coordinates and symmetry of the unit cell. There are some structures included in the install file, but I don't remember if it includes SiO2 or TiO2. The program also simulates powder diffraction patterns if that is of interest.
    Hope this helps!
  4. Sep 6, 2012 #3
    Thanks for your kind suggestion!

    I appreciate your suggestion a lot, but I'm not sure it matches the requirements closely enough (and it's old: System requirements are Windows 9x or NT !!).

    I'll check it out in more detail if I can hold of a computer with windows on, but meanwhile, can anyone suggest more modern software, perhaps which specifically has the atomic co-ordinates of these simple crystals built in? Like I said before, this must be a really common requirement. There must be something out there used by scientists.

  5. Sep 9, 2012 #4


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    If I encounter something like that, I make a Python script to generate the structure from the unit cell definition for the specific structure in question. If've seen other people do that, too.

    You might want to try this route if you cannot find a proper program to do it. (There very likely are some, but I am not aware of them)
  6. Sep 11, 2012 #5


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    I also share your desire to find a database of simple crystal structures. I have constructed a number of structures at http://www.animatedphysics.com/live/explore_solids.htm by searching for hours on the internet, but this would be so easy if they could be found like you say in pdb or xyz structure. Some of mine I found in cif format, but for some reason, a database of simple structures does not seem to be around.
  7. Sep 11, 2012 #6
    cgk, edguy99, thanks for your replies.

    As I was looking for the best place to obtain information about the crystal structure codes and how to calculate co-ordinates based on them, I came across this website:

    http://cst-www.nrl.navy.mil/lattice/pearson/index.html [Broken]

    It seems to have a fairly comprehensive database of crystal structures. Maybe this is useful for you both, too.

    By the way, if either of you can recommend any good reference website/book about how to construct structures from unit cell definitions, I'd be interested to hear about it, since I'd be interested to learn the skill of constructing such structures myself. The link above perhaps is also a good reference.

    Thanks for the discussion!
    Last edited by a moderator: May 6, 2017
  8. Sep 11, 2012 #7


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    http://cst-www.nrl.navy.mil/lattice/pearson/index.html [Broken]

    Great find, to quote the site: This page currently contains links to 286 structures in 98 of the 230 space groups.
    Last edited by a moderator: May 6, 2017
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