BCM polytype structures from DFT - Data and Resources

This dataset contains structure files and results of density functional theory (DFT) calculations for the 12R (ground state) and 10H (metastable at ambient temperature) polytypes of BaCe0.25Mn0.75O3 (BCM). Starting from the experimentally determined average crystal structures, the structures were generated by sampling of the magnetic (12R and 10H) and atomic (10H) configurations based on DFT energies.

本数据集包含BaCe0.25Mn0.75O3（缩写为BCM）的12R（基态）与10H（室温下亚稳态）多型体的结构文件以及密度泛函理论（DFT）计算结果。研究以实验测定的平均晶体结构为初始结构，基于DFT能量对12R、10H的磁构型以及10H的原子构型进行采样，从而生成上述结构。