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EquilibriumCrystalStructure_AB3_tI8_139_a_bd_FeNi__TE_384717191162_003

Title
A single sentence description.
 Equilibrium crystal structure and energy for FeNi in AFLOW crystal prototype AB3_tI8_139_a_bd v003
Description Computes the equilibrium crystal structure and energy for FeNi in AFLOW crystal prototype AB3_tI8_139_a_bd at zero temperature and applied stress by performing symmetry-constrained relaxation. The following initial guess for the parameters (representing cell and internal degrees of freedom) allowed to vary during the relaxation is used:
a (angstrom): 3.6204, c/a: 1.9276323, obtained from OpenKIM Reference Data item RD_892357478866_000
Species
The supported atomic species.
Fe, Ni
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 2025
How to Cite

This Test is archived in OpenKIM [1-4].

[1] Nikiforov I, Tadmor EB, Karls DS, Choi M-ki. Equilibrium crystal structure and energy for FeNi in AFLOW crystal prototype AB3_tI8_139_a_bd v003 [Internet]. OpenKIM; 2025. Available from: https://openkim.org/cite/TE_384717191162_003

[2] Nikiforov I, Tadmor EB. Equilibrium structure and energy for a crystal structure at zero temperature and pressure v003. OpenKIM; 2025. doi:10.25950/866c7cfa

[3] 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

[4] Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563a

Funding Not available
Short KIM ID
The unique KIM identifier code.
TE_384717191162_003
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_AB3_tI8_139_a_bd_FeNi__TE_384717191162_003
Citable Link https://openkim.org/cite/TE_384717191162_003
KIM Item TypeTest
DriverEquilibriumCrystalStructure__TD_457028483760_003
Properties
Properties as defined in kimspec.edn. These properties are inhereted from the Test Driver.
KIM API Version2.3
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_AB3_tI8_139_a_bd_FeNi__TE_384717191162_002


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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)
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