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Equilibrium crystal structure and energy for Te in AFLOW crystal prototype A_oC2_65_a v001
Description Computes the equilibrium crystal structure and energy for Te in AFLOW crystal prototype A_oC2_65_a 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. The initial guess for these parameters is:
3.027, 2.7281797, 0.99362405, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/ORCI/Te1_ICSD_42106/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:1d7b6334e12a286f
The supported atomic species.
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 2023
How to Cite Click here to download this citation in BibTeX format.
Funding Not available
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Citable Link https://openkim.org/cite/TE_956712445604_001
KIM Item TypeTest
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KIM API Version2.3
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100.00% Python
Previous Version EquilibriumCrystalStructure_A_oC2_65_a_Te__TE_956712445604_000

Model Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
SW_WangStroudMarkworth_1989_CdTe__MO_786496821446_001 view 453944

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