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 of
Na–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/)