Zr Sn JNM 2024
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https://materials.colabfit.org/id/DS_6woak771jubv_0
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资源简介：
This dataset contains data from density functional theory calculations of various atomic configurations of pure Zr, pure Sn, and Zr-Sn alloys with different structures, defects, and compositions. Energies, forces, and stresses are calculated at the DFT level of theory. Includes 23,956 total configurations.
本数据集汇聚了源自密度泛函理论计算的各种纯锆、纯锡及其不同结构、缺陷与组成的锆-锡合金的原子配置数据。在密度泛函理论的层面上，计算了能量、力以及应力。共计包含23,956个总配置。
提供机构：
ColabFit
