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EquilibriumCrystalStructure_A2B_cF24_227_c_b_CrFe__TE_232841123830_001

Title
A single sentence description.
Equilibrium crystal structure and energy for CrFe in AFLOW crystal prototype A2B_cF24_227_c_b v001
Description Computes the equilibrium crystal structure and energy for CrFe in AFLOW crystal prototype A2B_cF24_227_c_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. The initial guess for these parameters is:
6.5412, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/FCC/Cr2Fe1_ICSD_188279/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:1dce4fd1049b35bb
Species
The supported atomic species.
Cr, Fe
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_232841123830_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_A2B_cF24_227_c_b_CrFe__TE_232841123830_001
Citable Link https://openkim.org/cite/TE_232841123830_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_A2B_cF24_227_c_b_CrFe__TE_232841123830_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)
EAM_Dynamo_BelandTammMu_2017_FeNiCr__MO_715003088863_000 view 280042
EAM_Dynamo_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_000 view 309206
EAM_Dynamo_BonnyTerentyevPasianot_2011_FeNiCr__MO_677715648236_000 view 283292
EAM_Dynamo_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_000 view 261794
EAM_Dynamo_FarkasCaro_2018_FeNiCrCoCu__MO_803527979660_000 view 272171
EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000 view 249279
EAM_Dynamo_MendelevBorovikov_2020_FeNiCr__MO_922363340570_000 view 267831
EAM_Dynamo_ZhouFosterSills_2018_FeNiCr__MO_036303866285_000 view 269157
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 639468
MEAM_LAMMPS__MD_249792265679_002
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)
MEAM_LAMMPS_ChoiJoSohn_2018_CoNiCrFeMn__MO_115454747503_002 view 313108
MEAM_LAMMPS_LeeShimPark_2001_FeCr__MO_150993986463_001 view 272465
MEAM_LAMMPS_WuLeeSu_2017_NiCrFe__MO_912636107108_002 view 287251
No Driver
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)
Sim_LAMMPS_EAM_BonnyCastinBullens_2013_FeCrW__SM_699257350704_001 view 540816
Sim_LAMMPS_EAM_BonnyPasianotTerentyev_2011_FeCr__SM_237089298463_001 view 445110
Sim_LAMMPS_EAM_EichBeinkeSchmitz_2015_FeCr__SM_731771351835_000 view 429883
Sim_LAMMPS_EAMCD_StukowskiSadighErhart_2009_FeCr__SM_775564499513_000 view 361771
Sim_LAMMPS_Table_GrogerVitekDlouhy_2020_CoCrFeMnNi__SM_786004631953_000 view 597578


  • No Errors associated with this Test




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