QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: meena on February 27, 2016, 14:42

Title: building structure
Post by: meena on February 27, 2016, 14:42

How to build the structure of Fe3O4 in ATK tool..

Thanks & Regards

Title: Re: building structure
Post by: Daniele Stradi on February 29, 2016, 10:13

You can import Crystallographic Information File (*.cif) directly into VNL:
http://docs.quantumwise.com/tutorials/vnl_io_import.html

The relevant*.cif file for magnetite can be downloaded from the Crystallography Open Database, for example:
http://www.crystallography.net/cod/1011032.html

Title: Re: building structure
Post by: Anders Blom on February 29, 2016, 13:01

Or use the Crystal Builder, if you know the spacegroup, lattice parameters, and Wyckoff positions of the atoms.