MXY_DB, An open database of computed bulk ternary transition metal dichalcogenides

We present a dataset of structural relaxations of bulk ternary transition metal dichalcogenides (TMDs) computed via plane-wave density functional theory (DFT). We examined combinations of up to two chalcogenides with seven transition metals from groups 4-6 in octahedral (1T) or trigonal prismatic (2H) coordination. The full dataset consists of 672 unique stoichiometries, with a total of 50,337 individual configurations generated during structural relaxation. Our motivations for building this dataset are (1) to develop a training set for the generation of machine and deep learning models and (2) to obtain structural minima over a range of stoichiometries to support future electronic analyses. We provide the dataset as individual VASP xml files and in the ASE database format.

本工作提出了一套基于平面波密度泛函理论（DFT）计算得到的体相三元过渡金属硫族化合物（TMDs）结构弛豫数据集。我们考察了最多搭配两种硫族元素与第4至6族共7种过渡金属的组合，这些体系均采用八面体（1T）或三方棱柱（2H）配位构型。完整数据集包含672种独特的化学计量比，在结构弛豫过程中共生成50337个独立构型。构建该数据集的动机有二：其一，为机器学习与深度学习模型的训练提供训练集；其二，获取不同化学计量比区间内的结构极小值，以支撑未来的电子结构分析工作。本数据集以独立的VASP xml文件及原子模拟环境（ASE，Atomic Simulation Environment）数据库格式提供。