Hi dear all, I have a problem with making MoO3 input file for scf calculations. I have the cell parameters and atomic positions in crystal. How can I make the right input file with them? cell parameters are a(Angestrom)= 3.9624 b= 13.860 c=3.9671 and positions are: Mo 0.08503 0.10133 0.25 O 0.0348 0.22120 0.25 O 0.5211 0.08807 0.25 O 0.5219 0.4361 0.25 Thank you in advance. H. Asadi K. N. Toosi university of technology
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