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Figure 7
Comparison of the Rietveld-refined (red) and VASP-optimized (blue) structures of (NH4)2(BPDC). The r.m.s. Cartesian displacement is 0.384 Å. Image generated using Mercury (Macrae et al., 2020 ![]() |
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Figure 7
Comparison of the Rietveld-refined (red) and VASP-optimized (blue) structures of (NH4)2(BPDC). The r.m.s. Cartesian displacement is 0.384 Å. Image generated using Mercury (Macrae et al., 2020 ![]() |