Title
A single sentence description.
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Equilibrium crystal structure and energy for ClHNaO in AFLOW crystal prototype AB6CD5_aP26_2_i_6i_i_5i v001 |
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Description |
Computes the equilibrium crystal structure and energy for ClHNaO in AFLOW crystal prototype AB6CD5_aP26_2_i_6i_i_5i 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, alpha, beta, gamma, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, x5, y5, z5, x6, y6, z6, x7, y7, z7, x8, y8, z8, x9, y9, z9, x10, y10, z10, x11, y11, z11, x12, y12, z12, x13, y13, z13. The initial guess for these parameters is: 5.5164, 1.1876042, 1.63933, 108.9539, 91.8338, 70.9555, 0.083228244, 0.1859174, 0.86199369, 0.40510321, 0.55506786, 0.14889328, 0.61755821, 0.31458941, 0.06589737, 0.29830021, 0.31215065, 0.25573352, 0.19374608, 0.11870118, 0.26148292, 0.84407762, 0.23444338, 0.5801423, 0.74444762, 0.094632568, 0.43078149, 0.7326156, 0.54208207, 0.39827392, 0.15636825, 0.18215808, 0.69318445, 0.79757671, 0.17839392, 0.86928672, 0.51017979, 0.4093769, 0.16513239, 0.1797417, 0.2794584, 0.31800372, 0.71001701, 0.25280064, 0.50664044, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/TRI/Cl1H6Na1O5_ICSD_1858/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:0015a3db328a3b49 |
Species
The supported atomic species.
| Cl, H, Na, O |
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 ClHNaO in AFLOW crystal prototype AB6CD5_aP26_2_i_6i_i_5i v001 [Internet]. OpenKIM; 2024. Available from: https://openkim.org/cite/TE_568757875966_001 [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_568757875966_001 |
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_AB6CD5_aP26_2_i_6i_i_5i_ClHNaO__TE_568757875966_001 |
Citable Link | https://openkim.org/cite/TE_568757875966_001 |
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_AB6CD5_aP26_2_i_6i_i_5i_ClHNaO__TE_568757875966_000 |
EquilibriumCrystalStructure_AB6CD5_aP26_2_i_6i_i_5i_ClHNaO__TE_568757875966_001.txz | Tar+XZ | Linux and OS X archive |
EquilibriumCrystalStructure_AB6CD5_aP26_2_i_6i_i_5i_ClHNaO__TE_568757875966_001.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 |