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Research data supporting "First-principles study of alkali-metal intercalation in disordered carbon anode materials"

Huang, J-X and Csanyi, G and Zhao, J-B and Cheng, J and Deringer, V Research data supporting "First-principles study of alkali-metal intercalation in disordered carbon anode materials". (Unpublished)

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Abstract

Structural data are given as obtained from DFT computations of metal-intercalated carbon structures, as described in the main article. In each coordinate file, the computed energy is also given ("energy" entry in the second line). Individual files are concatenated for each metal species and carbon structure. Files are named according to the naming system in the paper: e.g., "K-structure-2.xyz" corresponds to K intercalation in structural model 2 (Fig. 3c).

Item Type: Article
Uncontrolled Keywords: density functional theory disordered materials materials modelling
Subjects: UNSPECIFIED
Divisions: Div C > Applied Mechanics
Depositing User: Cron Job
Date Deposited: 29 Jul 2019 20:07
Last Modified: 18 Feb 2021 15:51
DOI: