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Figure 5
R.m.s. Cartesian displacement (Å), excluding H atoms, upon energy minimization with a fixed experimental unit cell with pure DFT (x axis) versus dispersion-corrected DFT (y axis). The line y = x is drawn to guide the eye. The two outliers are at2592 at 100 K and at room temperature.

Journal logoSTRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS
ISSN: 2052-5206
Volume 66| Part 5| October 2010| Pages 544-558
https://doi.org/10.1107/S0108768110031873
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