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JARVIS-DFT
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创建时间：
2020-08-14
相关数据集
Materials Data on LaSbMo2O9 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
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HP – A code for the calculation of Hubbard parameters using density-functional perturbation theory
We introduce HP, an implementation of density-functional perturbation theory, designed to compute Hubbard parameters (on-site U and inter-site V) in the framework of DFT+U and DFT+U+V. The code does n
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Materials Data on Mg2Si3 by Materials Project
Mg2Si3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 9-coordinate geometry to n
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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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