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资源简介：
CFID descriptors for OQMD dataset with ~460k materials
应用场景：
创建时间：
2020-10-06
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-
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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
Neural-network-backed evolutionary search for SrTiO3(110) surface reconstructions
The archive "dataset.tar.gz" contains trained models (neural networks), training-, validation- and test-data and selected structures in POSCAR format, obtained in the neural-network-backed evolutionar
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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
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Materials Data on Dy2Cu2O5 by Materials Project
Dy2Cu2O5 is Spinel-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is b
Mendeley Data2024-01-31 更新50
