Name: REANN CO2 Ni100
License: CC0-1.0

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	PO_1021134332177423787866513 PO_1072557123694748982249296 PO_1093077050984863904203704 PO_1133654131828169439444422 PO_1164022803663755992534252 PO_1171873363950992994063457 PO_1180109984980369138300242 PO_1193596749316404469138064 PO_1202158790804691868060612 PO_1240318166144629011806555 PO_1257930141664034265400691 PO_1414394078066412520066810 PO_1636075236768415265386659 PO_1701608760340417536781616 PO_1921900382448318367329645 PO_2003078107435836618830071 PO_2048382491525298168052805 PO_2289394617049514959231282 PO_3663645154835674795210307 PO_3741563066601698301843127 PO_4087854568690318850283627 PO_4216207127398597532317356 PO_4379364985561356206025683 PO_4598079980562200298141642 PO_4601454778602434236966862 PO_5172533901808072078518508 PO_5559272223005526921230686 PO_6000585525168197675069686 PO_6115878104102255432945356 PO_7042607155031268138360261 PO_7213614086572672519650960 PO_8027616129786825185292991 PO_8062995656068431304821639 PO_8235622928767696983625903 PO_8594223850242533641645654 PO_8648774122942491487043900 PO_8745541312704380189464734 PO_8959952771211791937432014
ColabFit ID	DS_s818rozdb6x6_0
Files	colabfitspec.json

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