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. 2017 Mar 31;18:3. doi: 10.1186/s12932-017-0040-5

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© The Author(s) 2017

Open AccessThis article is distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The Creative Commons Public Domain Dedication waiver (http://creativecommons.org/publicdomain/zero/1.0/) applies to the data made available in this article, unless otherwise stated.

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Fig. 5 — Left Laterally averaged oxygen atom and iron atom densities from PBE96 and PBE96 + Grimme2 AIMD simulations. Right Snapshot of PBE96 AIMD simulation aligned with densities