官方服务：
资源简介：
INCAR, POSCAR, KPOINTS
INCAR、POSCAR及KPOINTS
应用场景：
相关数据集
Supplemental Material
Supplemental Material: Ab initio study of sum-frequency vibrational spectroscopy of interfacial water bending mode
DataCite Commons2026-02-02 更新80
Effects of strain on the stability of the metallic rutile and insulating M1 p...
We present a systematic density-functional theory study of the effects of strain on the structural and electronic properties in vanadium dioxide...
B2FIND30
Materials Data on Mn3VFe2(PO4)6 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50
Workflow Trace Archive askalon-new_ee56 trace
Wien2k uses a full-potential Linearized Augmented Plane Wave (LAPW) approach for the computation of crystalline solids.
Zenodo2019-06-24 更新30
