JARVIS-DFT 3D dataset (jdft_3d.json)

https://www.ctcms.nist.gov/~knc6/JVASP.html<br><br>The Density functional theory section of JARVIS (JARVIS-DFT) consists of thousands of VASP based calculations for 3D-bulk, single layer (2D), nanowire (1D) and molecular (0D) systems. Most of the calculations are carried out with optB88vDW functional. JARVIS-DFT includes materials data such as: energetics, diffraction pattern, radial distribution function, band-structure, density of states, carrier effective mass, temperature and carrier concentration dependent thermoelectric properties, elastic constants and gamma-point phonons.

https://www.ctcms.nist.gov/~knc6/JVASP.html<br><br>JARVIS的密度泛函理论（Density Functional Theory, DFT）部分（JARVIS-DFT）包含数千项基于VASP的计算任务，涵盖三维块体、单层（二维，2D）、纳米线（一维，1D）以及分子体系（零维，0D）。绝大多数计算采用optB88vDW泛函完成。JARVIS-DFT涵盖的材料数据包括：能量学信息、衍射图谱、径向分布函数、能带结构、态密度、载流子有效质量、温度与载流子浓度相关的热电性质、弹性常数以及Γ点声子。