Cu-TCNQ structure with atomic position cordinates


I can’t predict the atomic positions of Cu_TCNQ (CuN4H12H4), Pn symmetry. with a = 3.8878, b=11.266, c11.266, alpha=90, beta= 90.00(3), gamma = 90.
Please help.


Hi Sudeshna2000,

Can you elaborate more on your issue, e. g. what tool on MP you’re trying to use, how you’re trying to use it, and what errors you’re getting?