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Equilibrium crystal structure and energy for MgZn in AFLOW crystal prototype AB_oI48_44_6c_abc2de v002
Description Computes the equilibrium crystal structure and energy for MgZn in AFLOW crystal prototype AB_oI48_44_6c_abc2de 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, z1, z2, x3, z3, x4, z4, x5, z5, x6, z6, x7, z7, x8, z8, x9, z9, y10, z10, y11, z11, x12, y12, z12. The initial guess for these parameters is:
17.8808, 0.29504832, 0.512986, 0.82579707, 0.33061191, 0.40893489, 0.33261187, 0.90747434, 0.33403107, 0.65742445, 0.66652847, 0.15862064, 0.66657367, 0.87636701, 0.99926313, 0.37362123, 0.00059122686, 0.75205878, 0.17185332, 0.25831799, 0.089108151, 0.7578478, 0.58437782, 0.74847228, 0.2417874, 0.41342839, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/ORCI/Mg1Zn1_ICSD_151402/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:cc3d1b57db639d90
The supported atomic species.
Mg, Zn
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 AB_oI48_44_6c_abc2de v002 [Internet]. OpenKIM; 2024. Available from: https://openkim.org/cite/TE_163849325772_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
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Citable Link https://openkim.org/cite/TE_163849325772_002
KIM Item TypeTest
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KIM API Version2.3
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Programming Language(s)
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100.00% Python
Previous Version EquilibriumCrystalStructure_AB_oI48_44_6c_abc2de_MgZn__TE_163849325772_001

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