colabfit/disordered_transition_metal_oxyfluorides_EA2021

该数据集名为“disordered transition metal oxyfluorides EA2021”，包含48个使用VASP软件进行Nudged Elastic Band计算的Li(2-x)VO2F扩散势垒的结果。计算中使用了投影增强波方法描述电子-离子相互作用，并采用了PBE交换相关功能以及旋转不变的Hubbard U校正。数据集还包括了额外的详细信息，并包含233种独特的分子构型和20670个原子。数据集中的元素包括锂、钒、氟和氧，属性包括能量、原子力和Cauchy应力。

The dataset named disordered transition metal oxyfluorides EA2021 contains results of 48 Nudged Elastic Band calculations of Li(2-x)VO2F diffusion barriers using the VASP software. The calculations employed the projector augmented-wave method for electron-ion interaction description, and the PBE exchange-correlation functional along with a rotationally invariant Hubbard U correction for the d-orbital of vanadium with a U value of 3.25 eV. The dataset also includes additional detailed information, comprises 233 unique molecular configurations and 20670 atoms. The elements included in the dataset are Lithium, Vanadium, Fluorine, and Oxygen, with properties such as energy, atomic forces, and Cauchy stress.