| Description | OTi in AFLOW crystal prototype A2B_tP6_136_f_a (CrSi2). 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} |
|---|---|
| Species
The supported atomic species.
| O, Ti |
| Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
|
None |
| Content Origin | Found in the aflow.org repository using the AFLUX search API. Downloaded from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/TET/O2Ti1_ICSD_200391/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:10f957f710c948f7. |
| 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_948639047068_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 Click here to download the above citation in BibTeX format. |
| Funding | Not available |
| Short KIM ID
The unique KIM identifier code.
| RD_948639047068_000 |
| Citable Link | https://openkim.org/cite/RD_948639047068_000 |
| KIM Item Type | Reference Data |
| Properties
Properties as defined in kimspec.edn.
| |
| RD_948639047068_000.txz | Tar+XZ | Linux and OS X archive |
| RD_948639047068_000.zip | Zip | Windows archive |