[Wien] nonstoichiometry

[Chandrika]

Dear Igor,
May be it could be done by converting to non-decimal ratios eg, V361O800. Or if you can ignore the secong decimal (V7.2O16) it would be V9O20 which seems more reasonable.
Chandrika
  ----- Original Message ----- 
  From: Igor Djerdj 
  To: wien at zeus.theochem.tuwien.ac.at 
  Sent: Thursday, March 15, 2007 12:25 AM
  Subject: [Wien] nonstoichiometry


  Dear all,
  How to include into calculation nonstoichiometry, i.e. how to make struct file of the compound: V7.22O16, for instance?
  Regards,
  Igor
  Dr. Igor Djerdj
  Laboratory for Multifunctional Materials
  Department of Materials, ETH Zürich
  Wolfgang-Pauli-Strasse 10
  CH-8093 Zürich, Switzerland
  Phone:  +41 44 633 67 07
  Fax: +41 44 632 11 01
  Web: www.multimat.mat.ethz.ch
  Email: igor.djerdj at mat.ethz.ch



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