colabfit/glass-ceramic_lithium_thiophosphate_electrolytes_

本数据库包含了计算生成的锂硫磷酸盐（gc-LPS）玻璃陶瓷的原子结构，其一般组成为(Li2S)x(P2S5)1-x。数据库中还包括了密度泛函理论（DFT）计算得到的总能量和原子间力。为了训练一种专用的ANN势能，用于沿Li2S-P2S5组成线采样结构，使用了遗传算法（GA）。数据库还包含了之前报道的晶体相的XSF文件。数据集中的配置名称指明了期刊引用和数据库来源。

This dataset contains computationally generated atomic structures of glass-ceramics lithium thiophosphates (gc-LPS) with the general composition (Li2S)x(P2S5)1-x. It includes total energies and interatomic forces from density-functional theory (DFT) calculations. A specialized ANN potential was trained for sampling structures along the Li2S-P2S5 composition line using a genetic-algorithm (GA). The dataset also includes XSF files of previously reported crystalline phases. The configuration names indicate the journal reference and the database source.