| Title
A single sentence description.
|
Equilibrium crystal structure and energy for OTi in AFLOW crystal prototype A5B4_tI18_87_ah_h v003 |
|---|---|
| Description |
Computes the equilibrium crystal structure and energy for OTi in AFLOW crystal prototype A5B4_tI18_87_ah_h at zero temperature and applied stress by performing symmetry-constrained relaxation. The following initial guess for the parameters (representing cell and internal degrees of freedom) allowed to vary during the relaxation is used: a (angstrom): 6.7635, c/a: 0.62551933, x2: 0.81391185, y2: 0.41256449, x3: 0.717592, y3: 0.11164628, obtained from OpenKIM Reference Data item RD_703748598532_000 |
| 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.
|
Computer generated |
| Contributor |
I Nikiforov |
| Maintainer |
I Nikiforov |
| Developer |
I Nikiforov Ellad B. Tadmor Daniel S. Karls Moon-ki Choi |
| Published on KIM | 2025 |
| How to Cite |
This Test is archived in OpenKIM [1-4]. [1] Nikiforov I, Tadmor EB, Karls DS, Choi M-ki. Equilibrium crystal structure and energy for OTi in AFLOW crystal prototype A5B4_tI18_87_ah_h v003 [Internet]. OpenKIM; 2025. Available from: https://openkim.org/cite/TE_209605172844_003 [2] Nikiforov I, Tadmor EB. Equilibrium structure and energy for a crystal structure at zero temperature and pressure v003. OpenKIM; 2025. doi:10.25950/866c7cfa [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 |
| Short KIM ID
The unique KIM identifier code.
| TE_209605172844_003 |
| Extended KIM ID
The long form of the KIM ID including a human readable prefix (100 characters max), two underscores, and the Short KIM ID. Extended KIM IDs can only contain alpha-numeric characters (letters and digits) and underscores and must begin with a letter.
| EquilibriumCrystalStructure_A5B4_tI18_87_ah_h_OTi__TE_209605172844_003 |
| Citable Link | https://openkim.org/cite/TE_209605172844_003 |
| KIM Item Type | Test |
| Driver | EquilibriumCrystalStructure__TD_457028483760_003 |
| Properties
Properties as defined in kimspec.edn.
These properties are inhereted from the Test Driver.
| |
| KIM API Version | 2.3 |
| Simulator Name
The name of the simulator as defined in kimspec.edn.
This Simulator Name is inhereted from the Test Driver.
| ase |
| Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one.
| 100.00% Python |
| Previous Version | EquilibriumCrystalStructure_A5B4_tI18_87_ah_h_OTi__TE_209605172844_002 |
| EquilibriumCrystalStructure_A5B4_tI18_87_ah_h_OTi__TE_209605172844_003.txz | Tar+XZ | Linux and OS X archive |
| EquilibriumCrystalStructure_A5B4_tI18_87_ah_h_OTi__TE_209605172844_003.zip | Zip | Windows archive |
This Test requires a Test Driver. Archives for the Test Driver EquilibriumCrystalStructure__TD_457028483760_003 appear below.
| EquilibriumCrystalStructure__TD_457028483760_003.txz | Tar+XZ | Linux and OS X archive |
| EquilibriumCrystalStructure__TD_457028483760_003.zip | Zip | Windows archive |