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Description Ti in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
The supported atomic species.
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
Content Origin Found in the aflow.org repository using the AFLUX search API. Downloaded from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/HEX/Ti1_ICSD_181718/CONTCAR.relax.vasp and processed with aflow command-line utility version 3.2.13 w/private patch from D. Hicks. Access date: 2023-3-25. Aflowlib Unique IDentifier: aflow:5cd6c7228a388233.
Data Method computation
Contributor I Nikiforov
Maintainer I Nikiforov
Implementer I Nikiforov
Ellad B. Tadmor
Daniel S. Karls
Moon-ki Choi
Published on KIM 2023
How to Cite

This Reference Data originally published in [1] is archived in OpenKIM [2-3].

[1] Curtarolo S, Setyawan W, Wang S, Xue J, Yang K, Taylor RH, et al. AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations. Computational Materials Science [Internet]. 2012;58:227–35. Available from: https://www.sciencedirect.com/science/article/pii/S0927025612000687 doi:10.1016/j.commatsci.2012.02.002

[2] Nikiforov I, Tadmor EB, Karls DS, Choi M-ki. [Internet]. OpenKIM; 2023. Available from: https://openkim.org/cite/RD_007979773000_000

[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

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Funding Not available
Short KIM ID
The unique KIM identifier code.
Citable Link https://openkim.org/cite/RD_007979773000_000
KIM Item TypeReference Data
Properties as defined in kimspec.edn.

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