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JARVIS-DFT input/output files
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2020-06-27
相关数据集
Materials Data on NaFeAs by Materials Project
NaFeAs crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two NaFeAs sheets oriented in the (0, 1, 0) direction. Na1+ is bonded in a distorted see-saw-
Mendeley Data2024-01-31 更新100
Materials Data on La2Ta2O9 by Materials Project
La2Ta2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances rangi
DataCite Commons2021-02-05 更新60
Materials Data on K2Pd(CO3)4 by Materials Project
K2Pd(CO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances rang
DataCite Commons2021-02-04 更新50
Density Functional Theory Calculations of Segregation Tendency of Alloying Elements in Al3Zr and Al3Sc Dispersoid Particles
Results and analysis of density functional theory calculations for publication: Stability and stoichiometry of L12 Al3(Sc,Zr) dispersoids in Al-(Si)-Sc-Zr alloys
NIAID Data Ecosystem70
Materials Data on MgGa2 by Materials Project
MgGa2 is Cuprite structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Mg is bonded to six equivalent Ga atoms to form a mixture of distorted corner a
DataCite Commons2021-02-04 更新50
