| Title
A single sentence description.
|
Equilibrium crystal structure and energy for CrO in AFLOW crystal prototype AB3_oC32_40_c_3c v000 |
|---|---|
| Description |
Computes the equilibrium crystal structure and energy for CrO in AFLOW crystal prototype AB3_oC32_40_c_3c 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, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4. The initial guess for these parameters is: 8.6944, 1.583663, 0.61261272, 0.55495897, 0.4040033, 0.81533353, 0.82914666, 0.35568745, 0.080965806, 0.94820109, 0.34123828, 0.56539669, 0.12096902, 0.47564154, 0.78830397, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/ORCC/Cr1O3_ICSD_16031/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:073726a2b665c703 |
| Species
The supported atomic species.
| Cr, 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_304097830251_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_AB3_oC32_40_c_3c_CrO__TE_304097830251_000 |
| Citable Link | https://openkim.org/cite/TE_304097830251_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_WangShinShin_2019_CrO__SM_295921111679_000 | other | view |
| EquilibriumCrystalStructure_AB3_oC32_40_c_3c_CrO__TE_304097830251_000.txz | Tar+XZ | Linux and OS X archive |
| EquilibriumCrystalStructure_AB3_oC32_40_c_3c_CrO__TE_304097830251_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 |