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. 2020 Apr 8;5(15):8730–8743. doi: 10.1021/acsomega.0c00239

Table 2. DFT-Optimized Structure of LT-HP Na3NiH5 at 5 GPa (Space Group: Cmcm (63); a = 7.24484 Å, b = 6.63230 Å, and c = 7.22221 Å).

atom site x y z
Ni 4c 0 0.24955 0.25
Na1 8e 0.21107 0 0
Na2 4c 0 0.67043 0.25
H1 8f 0 0.69735 0.5453
H2 8g 0.2075 0.27691 0.25
H3 8c 0 0.00196 0.25