Title
A single sentence description.
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Equilibrium crystal structure and energy for TeZn in AFLOW crystal prototype AB_hP6_144_a_a v001 |
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Description |
Computes the equilibrium crystal structure and energy for TeZn in AFLOW crystal prototype AB_hP6_144_a_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, c/a, x1, y1, z1, x2, y2, z2. The initial guess for these parameters is: 4.3396, 2.4503871, 0.66127434, 0.66628107, 0.44329857, 0.33885066, 0.0057236847, 0.026701426, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/HEX/Te1Zn1_ICSD_80076/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:fb61a5a45907f367 |
Species
The supported atomic species.
| Te, Zn |
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
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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_793079574750_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_hP6_144_a_a_TeZn__TE_793079574750_001 |
Citable Link | https://openkim.org/cite/TE_793079574750_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.
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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_hP6_144_a_a_TeZn__TE_793079574750_000 |
Model | Error Categories | Link to Error page |
---|---|---|
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 | other | view |
Model | Error Categories | Link to Error page |
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SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003 | other | view |
Model | Error Categories | Link to Error page |
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Sim_LAMMPS_BOP_WardZhouWong_2012_CdZnTe__SM_409035133405_001 | other | view |
Sim_LAMMPS_BOP_WardZhouWong_2013_CdZnTe__SM_010061267051_000 | other | view |
EquilibriumCrystalStructure_AB_hP6_144_a_a_TeZn__TE_793079574750_001.txz | Tar+XZ | Linux and OS X archive |
EquilibriumCrystalStructure_AB_hP6_144_a_a_TeZn__TE_793079574750_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 |