colabfit/pure_magnesium_DFT_PRM2020
收藏Hugging Face2025-04-01 更新2025-04-12 收录
下载链接：
https://hf-mirror.com/datasets/colabfit/pure_magnesium_DFT_PRM2020
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资源简介：
这个数据集提供了纯镁的DFT（密度泛函理论，使用VASP软件实现）计算结果。配置集包括镁的块体、广义堆垛错位能、稳定堆垛错位、解聚、松弛表面、二聚体、角和杆以及空位配置。数据集中还存储了以"dataset_"为前缀的额外详细信息列。数据集包含了405种独特的分子配置，共10730个原子，仅包含镁元素，并提供了能量、原子力和柯西应力等属性。
This dataset provides DFT (as implemented in VASP) calculations for pure magnesium. Configuration sets include bulk, generalized stacking fault energies, stable stacking fault, decohesion, relaxed surfaces, dimer, corner and rod, and vacancy configurations of Mg. Additional details are stored in dataset columns prepended with "dataset_". The dataset contains 405 unique molecular configurations, a total of 10730 atoms, includes only the element Mg, and provides properties such as energy, atomic forces, and Cauchy stress.
提供机构：
colabfit
