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. 2021 Dec 6;6(49):33470–33481. doi: 10.1021/acsomega.1c04166

Table 1. Comparison of Experimental and Optimized Lattice Parameters of DNTF.

lattice parameters a, Å b, Å c, Å α, deg β, deg γ, deg density, g/cm3 relative error, %
exp3 6.662 10.740 15.093 90 90 90 1.920  
opt (this work) 6.736 10.740 15.354 90 90 90 1.870 2.6
GGA-PBE-PAW30 7.028 11.212 15.634 90 90 90 1.683 10.2