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EquilibriumCrystalStructure_A3B_tI8_139_ad_b_FeNi__TE_348962041508_001

Title
A single sentence description.
Equilibrium crystal structure and energy for FeNi in AFLOW crystal prototype A3B_tI8_139_ad_b v001
Description Computes the equilibrium crystal structure and energy for FeNi in AFLOW crystal prototype A3B_tI8_139_ad_b 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. The initial guess for these parameters is:
3.5246, 2.3552176, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/BCT/Fe3Ni1_ICSD_188245/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:ad3d57c284afbeef
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 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_348962041508_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_A3B_tI8_139_ad_b_FeNi__TE_348962041508_001
Citable Link https://openkim.org/cite/TE_348962041508_001
KIM Item TypeTest
DriverEquilibriumCrystalStructure__TD_457028483760_001
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_A3B_tI8_139_ad_b_FeNi__TE_348962041508_000


EAM_Dynamo__MD_120291908751_005
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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EAM_Dynamo_BonnyPasianotCastin_2009_FeCuNi__MO_469343973171_005 view 82455
EAM_Dynamo_BonnyPasianotMalerba_2009_FeNi__MO_267721408934_005 view 63314
EAM_Dynamo_BonnyTerentyevPasianot_2011_FeNiCr__MO_677715648236_000 view 84958
EAM_Dynamo_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_000 view 61252
EAM_Dynamo_FarkasCaro_2018_FeNiCrCoCu__MO_803527979660_000 view 84811
EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000 view 83707
EAM_Dynamo_MendelevBorovikov_2020_FeNiCr__MO_922363340570_000 view 78259
EAM_Dynamo_ZhouFosterSills_2018_FeNiCr__MO_036303866285_000 view 60222
LJ__MD_414112407348_003
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)
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 view 88492





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