Dataset

REANN_CO2_Ni100


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Name REANN_CO2_Ni100
Extended ID REANN_CO2_Ni100__Zhang-Xia-Jiang__DS_s818rozdb6x6_0
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.
Calculated Property Types atomic_forces
cauchy_stress
energy
Elements C (2.56%)
Ni (92.31%)
O (5.13%)
Number of Configurations 9,850
Number of Atoms 384,150
Links https://github.com/zhangylch/REANN
https://doi.org/10.1021/acs.jpclett.9b00085
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Calculated Properties
ColabFit ID DS_s818rozdb6x6_0
Files colabfitspec.json

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