Title
A single sentence description.
|
Equilibrium crystal structure and energy for MgZn in AFLOW crystal prototype AB5_mC48_12_2i_ac5i2j v002 |
---|---|
Description |
Computes the equilibrium crystal structure and energy for MgZn in AFLOW crystal prototype AB5_mC48_12_2i_ac5i2j 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, beta, x3, z3, x4, z4, x5, z5, x6, z6, x7, z7, x8, z8, x9, z9, x10, y10, z10, x11, y11, z11. The initial guess for these parameters is: 19.0365, 0.26751766, 0.88422767, 152.6233, 0.67110786, 0.14140629, 0.66047928, 0.94049737, 0.66296935, 0.62785925, 0.66974525, 0.45499832, 0.98907567, 0.73823396, 0.16965279, 0.54657153, 0.16904775, 0.04271961, 0.41284701, 0.24672773, 0.7870712, 0.91823977, 0.74482553, 0.29374488, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/MCLC/Mg1Zn5_ICSD_151403/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:29ceb470b2145259 |
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 | 2024 |
How to Cite |
This Test originally published in [1] is archived in OpenKIM [2-5]. [1] Curtarolo S, Setyawan W, Wang S, Xue J, Yang K, Taylor RH, et al. AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations. Computational Materials Science [Internet]. 2012;58:227–35. Available from: https://www.sciencedirect.com/science/article/pii/S0927025612000687 doi:10.1016/j.commatsci.2012.02.002 [2] Nikiforov I, Tadmor EB, Karls DS, Choi M-ki. Equilibrium crystal structure and energy for MgZn in AFLOW crystal prototype AB5_mC48_12_2i_ac5i2j v002 [Internet]. OpenKIM; 2024. Available from: https://openkim.org/cite/TE_424189484279_002 [3] Nikiforov I, Tadmor EB. Equilibrium structure and energy for a crystal structure at zero temperature and pressure v002. OpenKIM; 2024. doi:10.25950/2f2c4ad3 [4] 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 [5] Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563a Click here to download the above citation in BibTeX format. |
Funding | Not available |
Short KIM ID
The unique KIM identifier code.
| TE_424189484279_002 |
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_AB5_mC48_12_2i_ac5i2j_MgZn__TE_424189484279_002 |
Citable Link | https://openkim.org/cite/TE_424189484279_002 |
KIM Item Type | Test |
Driver | EquilibriumCrystalStructure__TD_457028483760_002 |
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_AB5_mC48_12_2i_ac5i2j_MgZn__TE_424189484279_001 |
EquilibriumCrystalStructure_AB5_mC48_12_2i_ac5i2j_MgZn__TE_424189484279_002.txz | Tar+XZ | Linux and OS X archive |
EquilibriumCrystalStructure_AB5_mC48_12_2i_ac5i2j_MgZn__TE_424189484279_002.zip | Zip | Windows archive |
This Test requires a Test Driver. Archives for the Test Driver EquilibriumCrystalStructure__TD_457028483760_002 appear below.
EquilibriumCrystalStructure__TD_457028483760_002.txz | Tar+XZ | Linux and OS X archive |
EquilibriumCrystalStructure__TD_457028483760_002.zip | Zip | Windows archive |