First-Principles Insights into Recently Synthesized α′–B8H4 Hydrogenated Borophene
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资源简介：
Supporting data for our manuscript entitled: "First-Principles Insights into Recently Synthesized α′–B8H4 Hydrogenated Borophene: A Stable Semiconducting Monolayer for Visible-Light Optoelectronics"
The "p.mtp" is the trained MTP, and "AIMD-TrainData.cfg" and "AIMD-TrainData.xyz" are the complete dataset in the .cfg and .xyz formats, respectively. In the "p.mtp" and "AIMD-TrainData.cfg", atom types 0 and 1 are assigned to boron (B) and hydrogen (H), respectively.
The "POSCAR" and "ELFCAR" files contain the geometrically optimized structure and the resulting Electron Localization Function (ELF), respectively, in standard VASP format.
The "POTCAR" is the employed Projector augmented-wave (PAW) potential with the Perdew–Burke–Ernzerhof (PBE) functional in the VASP native format.
创建时间：
2026-02-19
