Title
A single sentence description.
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Equilibrium crystal structure and energy for AsGa in AFLOW crystal prototype AB_oI4_44_a_b v000 |
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Description |
Computes the equilibrium crystal structure and energy for AsGa in AFLOW crystal prototype AB_oI4_44_a_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, b/a, c/a, z1, z2. The initial guess for these parameters is: 5.3156, 0.92762811, 0.55000376, 0.0067644438, 0.41823556, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/ORCI/As1Ga1_ICSD_43950/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:92aa3a9a55104303 |
Species
The supported atomic species.
| As, Ga |
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_799930333340_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_AB_oI4_44_a_b_AsGa__TE_799930333340_000 |
Citable Link | https://openkim.org/cite/TE_799930333340_000 |
KIM Item Type | Test |
Driver | EquilibriumCrystalStructure__TD_457028483760_000 |
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 |
Model | Error Categories | Link to Error page |
---|---|---|
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 | other | view |
Model | Error Categories | Link to Error page |
---|---|---|
Tersoff_LAMMPS_AlbeNordlundNord_2002_GaAs__MO_799020228312_004 | other | view |
Model | Error Categories | Link to Error page |
---|---|---|
Sim_LAMMPS_BOP_MurdickZhouWadley_2006_GaAs__SM_104202807866_001 | other | view |
EquilibriumCrystalStructure_AB_oI4_44_a_b_AsGa__TE_799930333340_000.txz | Tar+XZ | Linux and OS X archive |
EquilibriumCrystalStructure_AB_oI4_44_a_b_AsGa__TE_799930333340_000.zip | Zip | Windows archive |
This Test requires a Test Driver. Archives for the Test Driver EquilibriumCrystalStructure__TD_457028483760_000 appear below.
EquilibriumCrystalStructure__TD_457028483760_000.txz | Tar+XZ | Linux and OS X archive |
EquilibriumCrystalStructure__TD_457028483760_000.zip | Zip | Windows archive |