| Title
A single sentence description.
|
Equilibrium crystal structure and energy for FeN in AFLOW crystal prototype A2B_mC18_5_3c_2ab v001 |
|---|---|
| Description |
Computes the equilibrium crystal structure and energy for FeN in AFLOW crystal prototype A2B_mC18_5_3c_2ab 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, y2, y3, x4, y4, z4, x5, y5, z5, x6, y6, z6. The initial guess for these parameters is: 5.137, 1.7161573, 0.92129648, 90.1939, 0.99938323, 0.66401915, 0.33480829, 0.82904543, 0.16374512, 0.7386596, 0.32235072, 0.0057772129, 0.73704731, 0.34671684, 0.33137234, 0.73685745, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/HEX/Fe2N1_ICSD_33575/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:9eadc907954d90dd |
| 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_810862004310_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_mC18_5_3c_2ab_FeN__TE_810862004310_001 |
| Citable Link | https://openkim.org/cite/TE_810862004310_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_mC18_5_3c_2ab_FeN__TE_810862004310_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_mC18_5_3c_2ab_FeN__TE_810862004310_001.txz | Tar+XZ | Linux and OS X archive |
| EquilibriumCrystalStructure_A2B_mC18_5_3c_2ab_FeN__TE_810862004310_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 |