| Title
A single sentence description.
|
Equilibrium crystal structure and energy for CeO in AFLOW crystal prototype A2B3_mC10_5_c_ac v000 |
|---|---|
| Description |
Computes the equilibrium crystal structure and energy for CeO in AFLOW crystal prototype A2B3_mC10_5_c_ac 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, beta, y1, x2, y2, z2, x3, y3, z3. The initial guess for these parameters is: 10.9309, 0.57759196, 0.29974659, 89.7304, 0.4944761, 0.33338899, 0.00017590163, 0.51312145, 0.74682047, 0.25258605, 0.99549564, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/HEX/Ce2O3_ICSD_26865/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:8f0606ce089257f8 |
| Species
The supported atomic species.
| Ce, O |
| 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_419268883743_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_A2B3_mC10_5_c_ac_CeO__TE_419268883743_000 |
| Citable Link | https://openkim.org/cite/TE_419268883743_000 |
| KIM Item Type | Test |
| Driver | EquilibriumCrystalStructure__TD_457028483760_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.
| ase |
| 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_ArimaYamasakiTorikai_2005_CeO__SM_328512278696_000 | other | view |
| EquilibriumCrystalStructure_A2B3_mC10_5_c_ac_CeO__TE_419268883743_000.txz | Tar+XZ | Linux and OS X archive |
| EquilibriumCrystalStructure_A2B3_mC10_5_c_ac_CeO__TE_419268883743_000.zip | Zip | Windows archive |
This Test requires a Test Driver. Archives for the Test Driver EquilibriumCrystalStructure__TD_457028483760_000 appear below.
| EquilibriumCrystalStructure__TD_457028483760_000.txz | Tar+XZ | Linux and OS X archive |
| EquilibriumCrystalStructure__TD_457028483760_000.zip | Zip | Windows archive |