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. 2015 Dec 15;5:18219. doi: 10.1038/srep18219

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Copyright © 2015, Macmillan Publishers Limited

This work is licensed under a Creative Commons Attribution 4.0 International License. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/

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The solid green rhombi are data from our DFT calculation within the LDA. In all cases the frequencies were calculated using the kVACS method (see Methods section) on MD simulations at a temperature of T = 300 K.