colabfit/Hydrogen-induced_insulating_state_SmNiO3
收藏Hugging Face2025-04-01 更新2025-04-12 收录
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https://hf-mirror.com/datasets/colabfit/Hydrogen-induced_insulating_state_SmNiO3
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资源简介：
这是一个由DFT计算得到的能量数据集，用于研究氢掺杂对SmNiO3的晶体结构和电子态的影响。数据集中包含了顶点和侧键氢原子的1-9个配置，共计3318个独特的分子配置，156419个原子。数据集包括的元素有H（氢）、Ni（镍）、O（氧）、Sm（钐），性质包括能量、原子力和Cauchy应力。
This is a dataset of DFT-calculated energies used to investigate the effect of hydrogen doping on the crystal structure and electronic state of SmNiO3. The dataset includes configurations for apically and side-bonded hydrogen atoms from 1 to 9, totaling 3318 unique molecular configurations and 156419 atoms. The elements included are H (Hydrogen), Ni (Nickel), O (Oxygen), Sm (Samarium), and the properties include energy, atomic forces, and Cauchy stress.
提供机构：
colabfit
