| Title
A single sentence description.
|
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype A2B5CD_hR54_161_2b_5b_b_b v000 |
|---|---|
| Description |
Computes the equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype A2B5CD_hR54_161_2b_5b_b_b 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, c/a, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, x5, y5, z5, x6, y6, z6, x7, y7, z7, x8, y8, z8, x9, y9, z9. The initial guess for these parameters is: 11.514628, 1.2062069, 0.69222332, 0.90719908, 0.50339295, 0.70262604, 0.037987377, 0.37202327, 0.67928086, 0.28977969, 0.34035701, 0.61389078, 0.21365904, 0.53303942, 0.81216722, 0.90195935, 0.56811626, 0.59834466, 0.93572694, 0.59562991, 0.66669015, 0.7857935, 0.44754403, 0.6574486, 0.19047165, 0.41604927, 0.75498184, 0.003310305, 0.22958873, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/RHL/C2H5N1O1_ICSD_56913/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:a78106c57a74a21a |
| Species
The supported atomic species.
| C, H, N, 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_288919937723_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_A2B5CD_hR54_161_2b_5b_b_b_CHNO__TE_288919937723_000 |
| Citable Link | https://openkim.org/cite/TE_288919937723_000 |
| 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 |
| Model | Error Categories | Link to Error page |
|---|---|---|
| LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 | other | view |
| EquilibriumCrystalStructure_A2B5CD_hR54_161_2b_5b_b_b_CHNO__TE_288919937723_000.txz | Tar+XZ | Linux and OS X archive |
| EquilibriumCrystalStructure_A2B5CD_hR54_161_2b_5b_b_b_CHNO__TE_288919937723_000.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 |