Dataset

DAS_MLIP_CoSb_MgSb


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Name :
DAS_MLIP_CoSb_MgSb
Extended ID :
DAS_MLIP_CoSb_MgSb__Yang-Zhu-Dong-Wu-Yang-Zhang__DS_eyo7scxvrfq0_0
ColabFit ID :
DS_eyo7scxvrfq0_0
Files :
colabfitspec.json
Description :
Approximately 850 configurations of CoSb3 and Mg3Sb2 generated using a dual adaptive sampling (DAS) method for use with machine learning of interatomic potentials (MLIP).
Authors :
Hongliang Yang, Yifan Zhu, Erting Dong, Yabei Wu, Jiong Yang, Wenqing Zhang
DOI :
10.60732/d28a2c1d https://commons.datacite.org/doi.org/10.60732/d28a2c1d https://doi.datacite.org/dois/10.60732%2Fd28a2c1d https://doi.org/10.60732/d28a2c1d Cite as: Yang, H., Zhu, Y., Dong, E., Wu, Y., Yang, J., and Zhang, W. "DAS MLIP CoSb MgSb." ColabFit, 2023. https://doi.org/10.60732/d28a2c1d.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
846
Num. Atoms :
247,744
Downloads :
38
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
Mg (47.02%) Sb (52.98%)
Methods :
DFT-PBE
Software :
VASP
Publication Link :
https://doi.org/10.1103/PhysRevB.104.094310
Data Source Link :
https://doi.org/10.1103/PhysRevB.104.094310
Configuration Sets by Name :
Configuration Sets by ID :
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