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EquilibriumCrystalStructure_A8B5_cI52_217_cg_ce_AlFe__TE_747680491513_000

Title
A single sentence description.
Equilibrium crystal structure and energy for AlFe in AFLOW crystal prototype A8B5_cI52_217_cg_ce v000
Description Computes the equilibrium crystal structure and energy for AlFe in AFLOW crystal prototype A8B5_cI52_217_cg_ce 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, x1, x2, x3, x4, z4. The initial guess for these parameters is:
9.1624, 0.39340784, 0.16697529, 0.64828855, 0.18690585, 0.46395219, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/BCC/Al8Fe5_ICSD_169546/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:8c70cef2b977b154
Species
The supported atomic species.
Al, 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_747680491513_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_A8B5_cI52_217_cg_ce_AlFe__TE_747680491513_000
Citable Link https://openkim.org/cite/TE_747680491513_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
The name of the simulator as defined in kimspec.edn. This Simulator Name is inhereted from the Test Driver.
ase


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_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000 view 409457
EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_005 view 476533
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 827875
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_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002 view 329610
MEAM_LAMMPS_LeeLee_2010_FeAl__MO_332211522050_002 view 363980
MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlFe__MO_304347095149_001 view 285353
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_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 view 389894


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EquilibriumCrystalStructure__TD_457028483760_000.zip Zip Windows archive
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