| Title
A single sentence description.
|
Unconstrained equilibrium crystal structure and energy of AB2_hR3_166_a_c:Ca:F expressed in core-shell atom types and bonding v000 |
|---|---|
| Description | Computes the equilibrium crystal structure and energy of AB2_hR3_166_a_c:Ca:F expressed in core-shell atom types and bonding by performing an unconstrained relaxation of the unit cell and atomic positions. Initial geometry obtained from the following URL(s): http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/RHL/Ca2F4_ICSD_246961/CONTCAR.relax.vasp |
| Species
The supported atomic species.
| Ca, F |
| 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 | 2023 |
| How to Cite |
This Test originally published in [1] is archived in OpenKIM [2-5]. [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. Unconstrained equilibrium crystal structure and energy of AB2_hR3_166_a_c:Ca:F expressed in core-shell atom types and bonding v000 [Internet]. OpenKIM; 2023. Available from: https://openkim.org/cite/TE_602903071008_000 [3] Nikiforov I, Tadmor EB, Choi M-ki, Karls DS. Equilibrium structure and energy for a crystal specified using LAMMPS type labels at zero temperature and pressure v000. OpenKIM; 2023. doi:10.25950/86dce899 [4] 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 [5] Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563a |
| Funding | Not available |
| Short KIM ID
The unique KIM identifier code.
| TE_602903071008_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.
| EquilibriumCrystalStructure_Unconstrained_TypeLabels_core_shell_AB2_hR3_166_a_c_CaF__TE_602903071008_000 |
| Citable Link | https://openkim.org/cite/TE_602903071008_000 |
| KIM Item Type | Test |
| Driver | EquilibriumCrystalStructure_Unconstrained_TypeLabels__TD_495406822220_000 |
| 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.
| LAMMPS |
| Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one.
| 100.00% Python |
| Model | Error Categories | Link to Error page |
|---|---|---|
| Sim_LAMMPS_CoreShell_MitchellFincham_1993_CaF__SM_676649151762_000 | other | view |
This Test requires a Test Driver. Click below for the Test Driver EquilibriumCrystalStructure_Unconstrained_TypeLabels__TD_495406822220_000 archive.