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Adding new materials in database
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Topic: Adding new materials in database (Read 3515 times)
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ams_nanolab
Supreme QuantumATK Wizard
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Adding new materials in database
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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?
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kstokbro
Supreme QuantumATK Wizard
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Re: Adding new materials in database
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Reply #1 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
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Anders Blom
QuantumATK Staff
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Re: Adding new materials in database
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Reply #2 on:
May 23, 2013, 14:47 »
http://icsd.fiz-karlsruhe.de/
http://www.crystallography.net/
For molecules, try
http://www.chemspider.com/
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ams_nanolab
Supreme QuantumATK Wizard
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Re: Adding new materials in database
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Reply #3 on:
May 24, 2013, 13:42 »
Thanks all for the resources
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Adding new materials in database