Research data supporting: "(De)Sodiation via Helical Phosphorus Intermediates in High Capacity Anodes for Sodium-ion Batteries"

Crystal structures of Na_x P and associated metadata predicted using a genetic algorithm as well as the refined crystal structure of Na3P from Rietveld refinement for the publication "(De)Sodiation via Helical Phosphorus Intermediates in High Capacity Anodes for Sodium-ion Batteries". The structures are provided in the Crystallographic Information File .cif format, and computational NMR (GIPAW) results are provided in the .magres format.

本数据集包含通过遗传算法预测的Na_x P晶体结构及其相关元数据，以及用于论文“(De)Sodiation via Helical Phosphorus Intermediates in High Capacity Anodes for Sodium-ion Batteries”中Rietveld精修得到的Na3P晶体结构的优化结果。这些结构以晶体学信息文件（Crystallographic Information File，.cif格式）提供，同时，计算核磁共振（GIPAW）的结果以.magres格式提供。