Dataset

InP_JPCA2020


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Name :
InP_JPCA2020
Extended ID :
InP_JPCA2020__Cusentino-Wood-Thompson__DS_03ph25s4yepy_0
ColabFit ID :
DS_03ph25s4yepy_0
Files :
colabfitspec.json
Description :
This data set was used to generate a multi-element linear SNAP potential for InP, as published in Cusentino, M. A. et. al, J. Chem. Phys. (2020). Intended to produce an interatomic potential for indium phosphide capable of capturing high-energy defects that result from radiation damage cascades.
Authors :
Mary Alice Cusentino, Mitchell A. Wood, Aidan P. Thompson
DOI :
10.60732/50cc0906 https://commons.datacite.org/doi.org/10.60732/50cc0906 https://doi.datacite.org/dois/10.60732%2F50cc0906 https://doi.org/10.60732/50cc0906 Cite as: Cusentino, M. A., Wood, M. A., and Thompson, A. P. "InP JPCA2020." ColabFit, 2023. https://doi.org/10.60732/50cc0906.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
1,802
Num. Atoms :
106,761
Downloads :
19
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
In (49.95%) P (50.05%)
Methods :
DFT-LDA
Software :
VASP
Publication Link :
https://doi.org/10.1021/acs.jpca.0c02450
Data Source Link :
https://github.com/FitSNAP/FitSNAP/tree/master/examples/InP_JPCA2020
Configuration Sets by Name :
Configuration Sets by ID :
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