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Figure 4
(a) The crystal structure of KCl·H2O optimized by DFT calculations using the PBE functional (Perdew et al., 1996BB31) with a fixed cell to be experimentally derived. Purple, green, red and pink balls represent K, Cl, O and H atoms, respectively

Journal logoSTRUCTURAL
CHEMISTRY
ISSN: 2053-2296
Volume 78| Part 12| December 2022| Pages 749-754
https://doi.org/10.1107/S2053229622011135
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