Research data for "The Zintl–Klemm Concept in the Amorphous State: A Case Study of Na–P Battery Anodes"

This dataset supports the paper "The Zintl–Klemm Concept in the Amorphous State: A Case Study ofNa–P Battery Anodes". The following files are provided: MACE potential model used for MD simulations, along with the associated training dataset (NaP-mace-model/) Amorphous Na–P structures: 248-P structures: a-NaP_structs_large.xyz 108-P structures: Structural files: a-NaP_structs_small.xyz Charge data: a-NaP_charges/ MD trajectories of sodiation and stepwise desodiation simulations (sodiation-traj/)