QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: faxer92 on October 28, 2017, 10:59

Title: How to build this cell?
Post by: faxer92 on October 28, 2017, 10:59

Dear sirs, in this case, since all xyz is a complex  combination of  abc,  how can I make it in Builder in ATK? what's the difference  in choice S/Z in space group  #137?

Title: Re: How to build this cell?
Post by: Petr Khomyakov on October 28, 2017, 13:20

You may use Crystal Builder, https://docs.quantumwise.com/tutorials/crystal_builder/crystal_builder.html.

Title: Re: How to build this cell?
Post by: faxer92 on October 28, 2017, 13:32

yes, I'm using this function,  but my points is how to transform x=[110], y=[001], z=[-1 1 0] to align with a,b,c. any ideal?

Title: Re: How to build this cell?
Post by: Petr Khomyakov on October 28, 2017, 14:15

One way I think would be to use the Cleave Tool in the Builder to cleave the structure in the [001] direction, choosing the two in-plane lattice vectors along the [110] and [-110] direction, and keeping the periodic boundary conditions in the [001] direction, as well as in the other 2 directions.

Title: Re: How to build this cell?
Post by: faxer92 on October 30, 2017, 03:56

thanks, Mr. Khomyakov, for later interfacial conjunction study, I need sound unit cell, and this has been done via web library