JARVIS_SNUMAT

The JARVIS_SNUMAT dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contains band gap data for >10,000 materials, computed using a hybrid functional and considering the stable magnetic ordering. Structure relaxation and band edges are obtained using the PBE XC functional; band gap energy is subsequently obtained using the HSE06 hybrid functional. Optical and fundamental band gap energies are included. Some gap energies are recalculated by including spin-orbit coupling. These are noted in the band gap metadata as "SOC=true". JARVIS is a set of tools and collected datasets built to meet current materials design challenges.

JARVIS_SNUMAT 数据集隶属于面向各类集成模拟的联合自动化存储库（JARVIS）数据库。该数据集包含逾10000种材料的带隙数据，所有数据均采用混合泛函计算，并考量了稳定的磁有序结构。结构弛豫与能带边通过PBE交换关联（XC）泛函获取，随后带隙能量通过HSE06混合泛函计算得到。数据集同时涵盖光学带隙与基本带隙能量。部分带隙能量通过引入自旋轨道耦合（spin-orbit coupling, SOC）重新计算，此类数据在带隙元数据中被标记为"SOC=true"。JARVIS 是一套为应对当前材料设计领域挑战而构建的工具集与集成数据集。