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EquilibriumCrystalStructure_A3B5_oC16_65_ah_bej_AlNi__TE_916164216045_001

Title
A single sentence description.
Equilibrium crystal structure and energy for AlNi in AFLOW crystal prototype A3B5_oC16_65_ah_bej v001
Description Computes the equilibrium crystal structure and energy for AlNi in AFLOW crystal prototype A3B5_oC16_65_ah_bej 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, b/a, c/a, x4, y5. The initial guess for these parameters is:
7.4432, 0.87731083, 0.50173313, 0.71933153, 0.77797272, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/ORCC/Al3Ni5_ICSD_608803/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:a0176b6ad7832946
Species
The supported atomic species.
Al, 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_916164216045_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_A3B5_oC16_65_ah_bej_AlNi__TE_916164216045_001
Citable Link https://openkim.org/cite/TE_916164216045_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_A3B5_oC16_65_ah_bej_AlNi__TE_916164216045_000


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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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EAM_Dynamo_Mishin_2004_NiAl__MO_101214310689_005 view 93277
EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005 view 69719
EAM_Dynamo_PunMishin_2009_NiAl__MO_751354403791_005 view 67216
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EAM_IMD__MD_113599595631_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)
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EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003 view 85032
EMT_Asap__MD_128315414717_004
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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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 162641
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)
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MEAM_LAMMPS_KimKimJung_2017_NiAlTi__MO_478967255435_002 view 67510
MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlNi__MO_461927113651_001 view 95113





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