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Ab initio Structure Prediction Methods for Battery Materials103-118

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Figure

Fig. 1. Three-dimensional (3D) visualisation of the electron density for a Si crystal structure
Fig. 2. (a) Workflow schematic of the AIRSS method which is used to find the ground-state structures of different materials; (b) example of a convex hull of elements A–B which details how AIRSS can identify a lower energy structure in the A–B phase diagram
Fig. 3. Calculated 31P NMR chemical shifts (22) for various thermodynamically stable Li-P compounds found using a combination of data mining and AIRSS
Fig. 4. Comparison between theoretical and experimental voltage profiles for the Li-Sn conversion anode
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