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Monovacancy formation energy and relaxation volume for bcc Mn
Description Computes unrelaxed and relaxed monovancany formation energies and relaxation volume for bcc Mn at zero temperature and zero pressure
The supported atomic species.
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
Contributor Junhao Li
Maintainer Daniel S. Karls
Developer Junhao Li
Published on KIM 2023
How to Cite

This Test is archived in OpenKIM [1-4].

[1] Li J. Monovacancy formation energy and relaxation volume for bcc Mn [Internet]. OpenKIM; 2023. Available from: https://openkim.org/cite/TE_855656445661_001

[2] Li J, Fuemmeler E. Monovacancy formation energy and relaxation volume for cubic and hcp monoatomic crystals v001. OpenKIM; 2023. doi:10.25950/fca89cea

[3] Tadmor EB, Elliott RS, Sethna JP, Miller RE, Becker CA. The potential of atomistic simulations and the Knowledgebase of Interatomic Models. JOM. 2011;63(7):17. doi:10.1007/s11837-011-0102-6

[4] Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563a

Click here to download the above citation in BibTeX format.
Funding Not available
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Citable Link https://openkim.org/cite/TE_855656445661_001
KIM Item TypeTest
Properties as defined in kimspec.edn. These properties are inhereted from the Test Driver.
KIM API Version2.3.0
Simulator Name
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Programming Language(s)
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100.00% Python
Previous Version VacancyFormationEnergyRelaxationVolume_bcc_Mn__TE_855656445661_000

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