Research data for "Real-Space Visualization of the Intrinsic Aging in N-type Mg3(Sb, Bi)2 Thermoelectrics"

This dataset supports the paper "Real-space visualization of the intrinsic aging in 𝑛-type Mg3(Sb,Bi)2 thermoelectrics". The paper is online here:https://doi.org/10.1103/gl3r-hxtm The following folders are provided: NEP_potential: The NEP potentials used in this study. NEP_train_data: This folder contains all the relevant files for training the NEP of Mg3Sb2, including the training dataset named train.xyz, the test dataset named test.xyz, and the training parameter file nep.in. structure_file: This folder contains the original structure files used in the simulations described in the article..