| Title
A single sentence description.
|
Equilibrium crystal structure and energy for MgZn in AFLOW crystal prototype AB_oI48_44_6c_abc2de v003 |
|---|---|
| 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 following initial guess for the parameters (representing cell and internal degrees of freedom) allowed to vary during the relaxation is used: a (angstrom): 17.8808, b/a: 0.29504832, c/a: 0.512986, z1: 0.82579707, z2: 0.33061191, x3: 0.40893489, z3: 0.33261187, x4: 0.90747434, z4: 0.33403107, x5: 0.65742445, z5: 0.66652847, x6: 0.15862064, z6: 0.66657367, x7: 0.87636701, z7: 0.99926313, x8: 0.37362123, z8: 0.00059122686, x9: 0.75205878, z9: 0.17185332, y10: 0.25831799, z10: 0.089108151, y11: 0.7578478, z11: 0.58437782, x12: 0.74847228, y12: 0.2417874, z12: 0.41342839, obtained from OpenKIM Reference Data item RD_564333047922_000 |
| 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 | 2025 |
| How to Cite |
This Test is archived in OpenKIM [1-4]. [1] Nikiforov I, Tadmor EB, Karls DS, Choi M-ki. Equilibrium crystal structure and energy for MgZn in AFLOW crystal prototype AB_oI48_44_6c_abc2de v003 [Internet]. OpenKIM; 2025. Available from: https://openkim.org/cite/TE_163849325772_003 [2] Nikiforov I, Tadmor EB. Equilibrium structure and energy for a crystal structure at zero temperature and pressure v003. OpenKIM; 2025. doi:10.25950/866c7cfa [3] Tadmor EB, Elliott RS, Sethna JP, Miller RE, Becker CA. The potential of atomistic simulations and the Knowledgebase of Interatomic Models. JOM. 2011;63(7):17. doi:10.1007/s11837-011-0102-6 [4] Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563a |
| Funding | Not available |
| Short KIM ID
The unique KIM identifier code.
| TE_163849325772_003 |
| 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_003 |
| Citable Link | https://openkim.org/cite/TE_163849325772_003 |
| KIM Item Type | Test |
| Driver | EquilibriumCrystalStructure__TD_457028483760_003 |
| 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_002 |
| 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 |
This Test requires a Test Driver. Click below for the Test Driver EquilibriumCrystalStructure__TD_457028483760_003 archive.