| Title
A single sentence description.
|
Equilibrium crystal structure and energy for AlCa in AFLOW crystal prototype A3B8_aP22_2_be2i_8i v000 |
|---|---|
| Description |
Computes the equilibrium crystal structure and energy for AlCa in AFLOW crystal prototype A3B8_aP22_2_be2i_8i at zero temperature and applied stress by performing symmetry-constrained relaxation. The parameters (representing cell and internal degrees of freedom) allowed to vary during the relaxation are: a, b/a, c/a, alpha, beta, gamma, x3, y3, z3, x4, y4, z4, x5, y5, z5, x6, y6, z6, x7, y7, z7, x8, y8, z8, x9, y9, z9, x10, y10, z10, x11, y11, z11, x12, y12, z12. The initial guess for these parameters is: 9.5291, 1.0085947, 0.99284298, 78.8787, 119.6963, 81.005, 0.83766105, 0.499703, 0.67269233, 0.33983507, 0.97407452, 0.17599096, 0.2014348, 0.35079847, 0.031821226, 0.73069768, 0.89296272, 0.58038019, 0.9005394, 0.35218849, 0.37835644, 0.37935486, 0.88905107, 0.83236437, 0.56075981, 0.33034286, 0.46049722, 0.99730819, 0.88916303, 0.201482, 0.65265263, 0.70105592, 0.274328, 0.21061035, 0.70321516, 0.044299142, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/TRI/Al3Ca8_ICSD_165240/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:2481036ff90156a9 |
| Species
The supported atomic species.
| Al, Ca |
| 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 | Click here to download this citation in BibTeX format. |
| Funding | Not available |
| Short KIM ID
The unique KIM identifier code.
| TE_044555675481_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_A3B8_aP22_2_be2i_8i_AlCa__TE_044555675481_000 |
| Citable Link | https://openkim.org/cite/TE_044555675481_000 |
| KIM Item Type | Test |
| Driver | EquilibriumCrystalStructure__TD_457028483760_001 |
| 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 |
| Model | Error Categories | Link to Error page |
|---|---|---|
| LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 | other | view |
| Model | Error Categories | Link to Error page |
|---|---|---|
| Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 | other | view |
| Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000 | other | view |
| EquilibriumCrystalStructure_A3B8_aP22_2_be2i_8i_AlCa__TE_044555675481_000.txz | Tar+XZ | Linux and OS X archive |
| EquilibriumCrystalStructure_A3B8_aP22_2_be2i_8i_AlCa__TE_044555675481_000.zip | Zip | Windows archive |
This Test requires a Test Driver. Archives for the Test Driver EquilibriumCrystalStructure__TD_457028483760_001 appear below.
| EquilibriumCrystalStructure__TD_457028483760_001.txz | Tar+XZ | Linux and OS X archive |
| EquilibriumCrystalStructure__TD_457028483760_001.zip | Zip | Windows archive |