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EquilibriumCrystalStructure_A_tP30_136_af2ij_Ta__TE_939864377677_000

Title
A single sentence description.
Equilibrium crystal structure and energy for Ta in AFLOW crystal prototype A_tP30_136_af2ij v000
Description Computes the equilibrium crystal structure and energy for Ta in AFLOW crystal prototype A_tP30_136_af2ij 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, x2, x3, y3, x4, y4, x5, z5. The initial guess for these parameters is:
10.3544, 0.51952793, 0.60437979, 0.067435618, 0.73877911, 0.87124792, 0.5347056, 0.81892311, 0.25057385, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/TET/Ta1_ICSD_652898/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:8f1899cffba0da5a
Species
The supported atomic species.
Ta
Disclaimer
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
Short KIM ID
The unique KIM identifier code.
TE_939864377677_000
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_A_tP30_136_af2ij_Ta__TE_939864377677_000
Citable Link https://openkim.org/cite/TE_939864377677_000
KIM Item TypeTest
DriverEquilibriumCrystalStructure__TD_457028483760_000
Properties
Properties as defined in kimspec.edn. These properties are inhereted from the Test Driver.
KIM API Version2.3
Simulator Name
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ase


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Measured in Millions of Whetstone Instructions (MWI)
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Measured in Millions of Whetstone Instructions (MWI)
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Measured in Millions of Whetstone Instructions (MWI)
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Model Test Results Link to Test Results page Benchmark time
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Measured in Millions of Whetstone Instructions (MWI)
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