Dataset
InP_JPCA2020
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| Name | InP_JPCA2020 |
|---|---|
| Extended ID | InP_JPCA2020__Cusentino-Wood-Thompson__DS_03ph25s4yepy_0 |
| 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. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
In (49.95%) P (50.05%) |
| Number of Configurations | 1,802 |
| Number of Atoms | 106,761 |
| Links |
https://github.com/FitSNAP/FitSNAP/tree/master/examples/InP_JPCA2020 https://doi.org/10.1021/acs.jpca.0c02450 |
| Configuration Sets by Name |
strained — Uniaxially strained bulk zinc blende antisite_defect — Antisite defects in InP diantisite_defect — Diantisite defects interstitial_defect — Interstitial defects in InP vacancy_defect — Vacancy defects in InP divacancy_defect — Divacancy defects in InP other — No description other — No description other — No description other — No description bulk — Ground state configuration for bulk zinc blende EOS — Bulk zinc blende with uniform expansion and compression sheared — Bulk zincblende with random cell shape modifications |
| Configuration Sets by ID |
CS_dpoq0hu94c2c_0 CS_eqfpq3tvdhtj_0 CS_extji46peqju_0 CS_f4q8ajcqg0ob_0 CS_f5x2j31hxlsw_0 CS_g3vo3t7ieyv0_0 CS_h3zbea5h8uyr_0 CS_hdlt1p2sr5wg_0 CS_rba4s5obl76g_0 CS_skfrv4ftrk5d_0 CS_tckfw3y6y62h_0 CS_vrbnxaolnvgn_0 CS_ztdoaauochqx_0 |
| Calculated Properties | |
| ColabFit ID | DS_03ph25s4yepy_0 |
| Files | colabfitspec.json |
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