The tetragonal phase of NH3BH3 is in the I4mm space group

Total energy, geometry optimization, DFT+U, spin....

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andreichibisov
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Joined: Thu Jan 21, 2010 2:03 am

The tetragonal phase of NH3BH3 is in the I4mm space group

Post by andreichibisov » Wed May 05, 2010 6:41 am

Hello Dear users!
I study the structural and electronic properties of ammonia borane in the I4mm space group.
Can you help me to define the fractional atomic positions in the unit cell for the I4mm space group?
Thank you for your help!

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