| Title
A single sentence description.
|
Crystal structure and binding potential versus applied hydrostatic pressure v000 |
|---|---|
| Description | This Test Driver computes the crystal structure and binding potential versus applied hydrostatic pressure for an arbitrary crystal. The crystal structure is specified using the AFLOW prototype designation. A scan over negative and positive hydrostatic pressures is performed, with a symmetry-constrained minimization of the cell and internal degrees of freedom at each step. Binding potential energy, volume, mass density, and the cell and internal crystal structure parameters are reported at each pressure step. |
| Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
|
None |
| Contributor |
I Nikiforov |
| Maintainer |
I Nikiforov |
| Developer | I Nikiforov |
| Published on KIM | 2025 |
| How to Cite |
This Test Driver originally published in [1] is archived in OpenKIM [2-4]. [1] Eckert H, Divilov S, Mehl MJ, Hicks D, Zettel AC, Esters M, et al. The AFLOW library of crystallographic prototypes: Part 4. Computational Materials Science [Internet]. 2024;240:112988. Available from: https://www.sciencedirect.com/science/article/pii/S092702562400209X doi:10.1016/j.commatsci.2024.112988 [2] Nikiforov I. Crystal structure and binding potential versus applied hydrostatic pressure v000. OpenKIM; 2025. doi:10.25950/687267bf [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.
| TD_685283176869_000 |
| 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.
| CrystalStructureAndEnergyVsPressure__TD_685283176869_000 |
| DOI |
10.25950/687267bf https://doi.org/10.25950/687267bf https://commons.datacite.org/doi.org/10.25950/687267bf |
| KIM Item Type | Test Driver |
| Properties
Properties as defined in kimspec.edn.
| |
| KIM API Version | 2.3 |
| Simulator Name
The name of the simulator as defined in kimspec.edn.
| ase |
| Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one.
| 100.00% Python |
| CrystalStructureAndEnergyVsPressure__TD_685283176869_000.txz | Tar+XZ | Linux and OS X archive |
| CrystalStructureAndEnergyVsPressure__TD_685283176869_000.zip | Zip | Windows archive |