Title
A single sentence description.
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Equilibrium crystal structure and energy for SZn in AFLOW crystal prototype AB_hP52_156_10a8b8c_10a9b7c v002 |
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Description |
Computes the equilibrium crystal structure and energy for SZn in AFLOW crystal prototype AB_hP52_156_10a8b8c_10a9b7c 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, z29, z30, z31, z32, z33, z34, z35, z36, z37, z38, z39, z40, z41, z42, z43, z44, z45, z46, z47, z48, z49, z50, z51, z52. The initial guess for these parameters is: 3.7932, 21.263682, 0.028848921, 0.95188566, 0.83628609, 0.76018506, 0.68270684, 0.52884282, 0.45189268, 0.33656579, 0.25957247, 0.1442447, 0.30773292, 0.80741518, 0.23071556, 0.4230449, 0.11541171, 0.50001106, 0.73117444, 0.92306627, 3.4184515e-05, 0.65384703, 0.10577424, 0.9904266, 0.87493215, 0.72137916, 0.60581334, 0.22112045, 0.49043271, 0.37499345, 0.8460202, 0.96157297, 0.69240365, 0.57692579, 0.77009504, 0.46155818, 0.34615236, 0.19227622, 0.076928752, 0.91344237, 0.067299263, 0.18268451, 0.29813548, 0.41343788, 0.56726972, 0.64424432, 0.7966112, 0.26924654, 0.61540839, 0.038463569, 0.53842591, 0.88460449, 0.15385317, 0.38458364, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/HEX/S1Zn1_ICSD_107179/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:23bbe19dc7eb256f |
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_hP52_156_10a8b8c_10a9b7c v002 [Internet]. OpenKIM; 2024. Available from: https://openkim.org/cite/TE_916329621922_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_916329621922_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_hP52_156_10a8b8c_10a9b7c_SZn__TE_916329621922_002 |
Citable Link | https://openkim.org/cite/TE_916329621922_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_hP52_156_10a8b8c_10a9b7c_SZn__TE_916329621922_001 |
EquilibriumCrystalStructure_AB_hP52_156_10a8b8c_10a9b7c_SZn__TE_916329621922_002.txz | Tar+XZ | Linux and OS X archive |
EquilibriumCrystalStructure_AB_hP52_156_10a8b8c_10a9b7c_SZn__TE_916329621922_002.zip | Zip | Windows archive |
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EquilibriumCrystalStructure__TD_457028483760_002.txz | Tar+XZ | Linux and OS X archive |
EquilibriumCrystalStructure__TD_457028483760_002.zip | Zip | Windows archive |