Dataset

REANN_CO2_Ni100


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Name :
REANN_CO2_Ni100
Extended ID :
REANN_CO2_Ni100__Zhang-Xia-Jiang__DS_s818rozdb6x6_0
ColabFit ID :
DS_s818rozdb6x6_0
Files :
colabfitspec.json
Description :
Approximately 9,850 configurations of CO2 with a movable Ni(100) surface.
Authors :
Yaolong Zhang, Junfan Xia, Bin Jiang
DOI :
10.60732/b44e9fd6 https://commons.datacite.org/doi.org/10.60732/b44e9fd6 https://doi.datacite.org/dois/10.60732%2Fb44e9fd6 https://doi.org/10.60732/b44e9fd6 Cite as: Zhang, Y., Xia, J., and Jiang, B. "REANN CO2 Ni100." ColabFit, 2023. https://doi.org/10.60732/b44e9fd6.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
9,845
Num. Atoms :
383,955
Downloads :
29
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
C (2.56%) Ni (92.31%) O (5.13%)
Methods :
DFT-PBE
Software :
VASP
Publication Link :
https://doi.org/10.1021/acs.jpclett.9b00085
Data Source Link :
https://github.com/zhangylch/REANN
Configuration Sets by Name :
Configuration Sets by ID :
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