Title
A single sentence description.
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Equilibrium crystal structure and energy for SZn in AFLOW crystal prototype AB_hP28_156_5a5b4c_5a5b4c v002 |
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Description |
Computes the equilibrium crystal structure and energy for SZn in AFLOW crystal prototype AB_hP28_156_5a5b4c_5a5b4c 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, z1, z2, z3, z4, z5, z6, z7, z8, z9, z10, z11, z12, z13, z14, z15, z16, z17, z18, z19, z20, z21, z22, z23, z24, z25, z26, z27, z28. The 2 initial guesses for these parameters are: 1) 3.7981, 11.448724, 0.12498277, 0.3392406, 0.48212618, 0.98209684, 0.69648086, 0.92858566, 0.64288934, 0.42858888, 0.28572025, 0.071438144, 0.76781792, 0.91069583, 0.62496084, 0.19641618, 0.41073073, 0.85715098, 0.71431454, 0.14287396, 0.35715127, 0.5714305, 0.053589912, 0.26784522, 0.55355901, 0.83930677, 0.50001377, 0.21430839, 0.78572632, 1.8331678e-05, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/HEX/S1Zn1_ICSD_15741/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:08a410e8d18bcd8d 2) 3.7988, 11.444825, 0.19646503, 0.41074495, 0.98217455, 0.83928875, 0.62503557, 0.92857823, 0.35713972, 0.14286466, 0.57142428, 0.78570715, 0.76782845, 0.91071072, 0.48213774, 0.053569083, 0.33925157, 0.7142873, 0.85713639, 0.42857506, 4.1824559e-06, 0.28571056, 0.69642963, 0.55353743, 0.26785561, 0.12496614, 0.21429918, 0.49999847, 0.071419326, 0.64286025, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/HEX/S1Zn1_ICSD_107139/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:3e6684b38e089ed7 |
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_hP28_156_5a5b4c_5a5b4c v002 [Internet]. OpenKIM; 2024. Available from: https://openkim.org/cite/TE_098707256954_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_098707256954_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_hP28_156_5a5b4c_5a5b4c_SZn__TE_098707256954_002 |
Citable Link | https://openkim.org/cite/TE_098707256954_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_AB_hP28_156_5a5b4c_5a5b4c_SZn__TE_098707256954_001 |
EquilibriumCrystalStructure_AB_hP28_156_5a5b4c_5a5b4c_SZn__TE_098707256954_002.txz | Tar+XZ | Linux and OS X archive |
EquilibriumCrystalStructure_AB_hP28_156_5a5b4c_5a5b4c_SZn__TE_098707256954_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 |