QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: ams_nanolab on May 23, 2013, 13:21

Title: Adding new materials in database
Post by: ams_nanolab on May 23, 2013, 13:21

Dear Sir,

Could you tell me where to find accurate .xyz or .cif files of new materials to add to ATK database? Which repository/ database does ATK use to get its structures from? 

Title: Re: Adding new materials in database
Post by: kstokbro on May 23, 2013, 13:59

There are many online databases, forinstance:

http://rruff.geo.arizona.edu/AMS/amcsd.php
http://mits.nims.go.jp/index_en.html

Title: Re: Adding new materials in database
Post by: Anders Blom on May 23, 2013, 14:47

http://icsd.fiz-karlsruhe.de/
http://www.crystallography.net/

For molecules, try http://www.chemspider.com/

Title: Re: Adding new materials in database
Post by: ams_nanolab on May 24, 2013, 13:42

Thanks all for the resources  ;D