| Title
A single sentence description.
|
Equilibrium crystal structure and energy for MnO in AFLOW crystal prototype AB2_oP12_59_e_2e v001 |
|---|---|
| Description |
Computes the equilibrium crystal structure and energy for MnO in AFLOW crystal prototype AB2_oP12_59_e_2e 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, y1, z1, y2, z2, y3, z3. The initial guess for these parameters is: 2.9621, 5.4510989, 0.95864421, 0.86651058, 0.0021825066, 0.34228074, 0.49876444, 0.97811897, 0.50030145, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/ORC/Mn1O2_ICSD_54114/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:c633244ce4294251 |
| Species
The supported atomic species.
| Mn, 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_187198003110_001 |
| 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_AB2_oP12_59_e_2e_MnO__TE_187198003110_001 |
| Citable Link | https://openkim.org/cite/TE_187198003110_001 |
| 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 |
| Previous Version | EquilibriumCrystalStructure_AB2_oP12_59_e_2e_MnO__TE_187198003110_000 |
| 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_SayleCatlowMaphanga_2005_MnO__SM_757974494010_000 | other | view |
| EquilibriumCrystalStructure_AB2_oP12_59_e_2e_MnO__TE_187198003110_001.txz | Tar+XZ | Linux and OS X archive |
| EquilibriumCrystalStructure_AB2_oP12_59_e_2e_MnO__TE_187198003110_001.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 |