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资源简介：
JARVIS-DFT
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创建时间：
2020-07-14
相关数据集
Materials Data on TaCo2N3 by Materials Project
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For
DataCite Commons2021-02-04 更新90
Materials Data on TlCdHg2 by Materials Project
Hg2CdTl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Hg2CdTl ribbons oriented in the (0, 1, 0) direction. Hg is bonded in a linear geometry t
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Materials Data on Lu6Ga19Pd3 by Materials Project
Lu6Pd3Ga19 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Lu sites. In the first Lu site, Lu is bonded in a 10-coordinate geometry to one
DataCite Commons2021-02-05 更新40
Quantum Point Defects in 2D Materials (QPOD) Database
The database contains structural, thermodynamic, electronic, magneto-optical properties of 500 distinct intrinsic point defects in 2D Materials. The properties are calculated by density functional the
DataCite Commons2023-07-17 更新50
