QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: j.mcghee on March 13, 2017, 17:05

Title: Pbnm space group
Post by: j.mcghee on March 13, 2017, 17:05

Hi,

I am trying to model MoO3. It crystallizes in an orthorhombic crystal structure. It's space group is Pbnm but I cannot see it in the crystal builder.

Does this mean I will have to manually build the crystal structure?

Thanks

Title: Re: Pbnm space group
Post by: Anders Blom on March 13, 2017, 19:31

Pbnm is an alternative setting of Pnma (62). Currently alternative settings are not supported in the Crystal Builder, but you should be able to use Pnma if you permute the coordinates (Pbnm is "cab" and Pnma is "abc") and lattice constants.

Else I would try to find a CIF file with the ready geometry from some database, then you can just import it directly.