Molecular Dynamics Data (.md file, .param file, .cell file) Explanations of the CASTEP file formats are provided here: http://www.tcm.phy.cam.ac.uk/castep/documentation/WebHelp/content/modules/castep/expcastepfileformats.htm System File name Fig. 2a) Fully Ordered Stripe Na80CoO2-FullyOrderedStripePhase-350K* Fig. 2b) Additional Vacancy Na80CoO2-StripePhaseAdditionalVacancy-350K* Fig. 3a) Square Phase Na80CoO2-IsolatedVacancies-550K* Fig. 3b) Isolated Vacancies Na80CoO2-IsolatedVacancies-550K* Fig. 3c) Locally Ordered Na80CoO2-LocallyOrdered-550K*