Title
A single sentence description.
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Equilibrium crystal structure and energy for SZn in AFLOW crystal prototype AB_hR16_160_8a_8a v002 |
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Description |
Computes the equilibrium crystal structure and energy for SZn in AFLOW crystal prototype AB_hR16_160_8a_8a 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, x2, x3, x4, x5, x6, x7, x8, x9, x10, x11, x12, x13, x14, x15, x16. The 2 initial guesses for these parameters are: 1) 3.7960335, 19.668784, 0.03122484, 0.40619665, 0.7812201, 0.48952178, 0.86456076, 0.57286967, 0.94788753, 0.6562072, 0.99997485, 0.37504417, 0.74996331, 0.45825844, 0.83332425, 0.54165193, 0.91665594, 0.62491191, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/RHL/S1Zn1_ICSD_107132/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:2f26e46fc573ad1d 2) 3.7954929, 19.669465, 0.96874958, 0.26042521, 0.55214894, 0.84379032, 0.13546043, 0.42708057, 0.052142664, 0.67710242, 4.9563841e-06, 0.29152479, 0.58337224, 0.87512835, 0.16662599, 0.45825151, 0.083353584, 0.70843178, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/RHL/S1Zn1_ICSD_107131/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:744a7cbb70485762 |
Species
The supported atomic species.
| S, 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 | 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 SZn in AFLOW crystal prototype AB_hR16_160_8a_8a v002 [Internet]. OpenKIM; 2024. Available from: https://openkim.org/cite/TE_561690343369_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_561690343369_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_AB_hR16_160_8a_8a_SZn__TE_561690343369_002 |
Citable Link | https://openkim.org/cite/TE_561690343369_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.
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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_hR16_160_8a_8a_SZn__TE_561690343369_001 |
EquilibriumCrystalStructure_AB_hR16_160_8a_8a_SZn__TE_561690343369_002.txz | Tar+XZ | Linux and OS X archive |
EquilibriumCrystalStructure_AB_hR16_160_8a_8a_SZn__TE_561690343369_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 |