Dataset

NNIP_FeH_PRM_2021


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Name :
NNIP_FeH_PRM_2021
Extended ID :
NNIP_FeH_PRM_2021__Meng-Du-Shinzato-Mori-Yu-Matsubara-Ishikawa-Ogata__DS_nb8hcpibz1dt_0
ColabFit ID :
DS_nb8hcpibz1dt_0
Files :
colabfitspec.json
Description :
Approximately 20,000 configurations from a dataset of alpha-iron and hydrogen. Properties include forces and potential energy, calculated using VASP at the DFT level using the GGA-PBE functional.
Authors :
Fan-Shun Meng, Jun-Ping Du, Shuhei Shinzato, Hideki Mori, Peijun Yu, Kazuki Matsubara, Nobuyuki Ishikawa, Shigenobu Ogata
DOI :
10.60732/6e08b70b https://commons.datacite.org/doi.org/10.60732/6e08b70b https://doi.datacite.org/dois/10.60732%2F6e08b70b https://doi.org/10.60732/6e08b70b Cite as: Meng, F., Du, J., Shinzato, S., Mori, H., Yu, P., Matsubara, K., Ishikawa, N., and Ogata, S. "NNIP FeH PRM 2021." ColabFit, 2023. https://doi.org/10.60732/6e08b70b.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
20,800
Num. Atoms :
1,857,588
Downloads :
18
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
Fe (92.91%) H (7.09%)
Methods :
DFT-PBE
Software :
VASP
Publication Link :
https://doi.org/10.1103/PhysRevMaterials.5.113606
Data Source Link :
https://github.com/mengfsou/NNIP-FeH
Configuration Sets by Name :
Configuration Sets by ID :
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