| Title
A single sentence description.
|
Equilibrium crystal structure and energy for MgZn in AFLOW crystal prototype AB_oI48_44_6c_abc2de v001 |
|---|---|
| Description |
Computes the equilibrium crystal structure and energy for MgZn in AFLOW crystal prototype AB_oI48_44_6c_abc2de 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, z1, z2, x3, z3, x4, z4, x5, z5, x6, z6, x7, z7, x8, z8, x9, z9, y10, z10, y11, z11, x12, y12, z12. The initial guess for these parameters is: 17.8808, 0.29504832, 0.512986, 0.82579707, 0.33061191, 0.40893489, 0.33261187, 0.90747434, 0.33403107, 0.65742445, 0.66652847, 0.15862064, 0.66657367, 0.87636701, 0.99926313, 0.37362123, 0.00059122686, 0.75205878, 0.17185332, 0.25831799, 0.089108151, 0.7578478, 0.58437782, 0.74847228, 0.2417874, 0.41342839, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/ORCI/Mg1Zn1_ICSD_151402/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:cc3d1b57db639d90 |
| Species
The supported atomic species.
| Mg, Zn |
| 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_163849325772_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_AB_oI48_44_6c_abc2de_MgZn__TE_163849325772_001 |
| Citable Link | https://openkim.org/cite/TE_163849325772_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_AB_oI48_44_6c_abc2de_MgZn__TE_163849325772_000 |
| Model | Error Categories | Link to Error page |
|---|---|---|
| EAM_IMD_BrommerBoissieuEuchner_2009_MgZn__MO_710767216198_003 | other | view |
| 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_DickelBaskesAslam_2018_MgAlZn__MO_093637366498_002 | other | view |
| MEAM_LAMMPS_JangKimLee_2018_ZnMg__MO_474962707676_002 | other | view |
| MEAM_LAMMPS_JangSeolLee_2019_CaZnMg__MO_708495328010_002 | other | view |
| EquilibriumCrystalStructure_AB_oI48_44_6c_abc2de_MgZn__TE_163849325772_001.txz | Tar+XZ | Linux and OS X archive |
| EquilibriumCrystalStructure_AB_oI48_44_6c_abc2de_MgZn__TE_163849325772_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 |