QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Inaoton on February 19, 2018, 12:33

Title: Orientation of a group in a crystal
Post by: Inaoton on February 19, 2018, 12:33

Hello
          I want to know the orientation of a group in a particular compound. e.g. orientation of A in ABO₃.
          1.  How can i find it out?
          2.  How can i make A to orient in a particular direction while building ABO₃?

Title: Re: Orientation of a group in a crystal
Post by: Petr Khomyakov on February 19, 2018, 15:55

It might be helpful to go through this manual https://docs.quantumwise.com/tutorials/builder_manual/builder_movetool/builder_movetool.html. Some of the other Builder plugins (Rotate, Mirror an so on) might be useful for this purpose as well, see https://docs.quantumwise.com/tutorials/builder_manual/builder_plugins/builder_plugins.html