| Title
A single sentence description.
|
Equilibrium crystal structure and energy for FeN in AFLOW crystal prototype A2B_oP12_29_2a_a v001 |
|---|---|
| Description |
Computes the equilibrium crystal structure and energy for FeN in AFLOW crystal prototype A2B_oP12_29_2a_a 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. The initial guess for these parameters is: 5.7186, 0.85416011, 0.9109922, 0.62745939, 0.99469621, 0.99680394, 0.60486893, 0.51290295, 0.33505277, 0.38746236, 0.24410437, 0.16814329, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/ORC/Fe2N1_ICSD_150889/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:d7ca6a82bc946599 |
| Species
The supported atomic species.
| Fe, N |
| 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_003434178768_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_A2B_oP12_29_2a_a_FeN__TE_003434178768_001 |
| Citable Link | https://openkim.org/cite/TE_003434178768_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_A2B_oP12_29_2a_a_FeN__TE_003434178768_000 |
| Model | Error Categories | Link to Error page |
|---|---|---|
| LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 | other | view |
| Model | Error Categories | Link to Error page |
|---|---|---|
| MEAM_LAMMPS_LeeLeeKim_2006_FeN__MO_432861766738_002 | other | view |
| EquilibriumCrystalStructure_A2B_oP12_29_2a_a_FeN__TE_003434178768_001.txz | Tar+XZ | Linux and OS X archive |
| EquilibriumCrystalStructure_A2B_oP12_29_2a_a_FeN__TE_003434178768_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 |