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EquilibriumCrystalStructure_AB3_hP8_194_c_h_AlTi__TE_214374274542_001

Title
A single sentence description.
Equilibrium crystal structure and energy for AlTi in AFLOW crystal prototype AB3_hP8_194_c_h v001
Description Computes the equilibrium crystal structure and energy for AlTi in AFLOW crystal prototype AB3_hP8_194_c_h 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, x2. The initial guess for these parameters is:
5.8781, 0.80422245, 0.83045666, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/HEX/Al1Ti3_ICSD_609523/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:7f87e9d7eef2d8d0
Species
The supported atomic species.
Al, Ti
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_214374274542_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_AB3_hP8_194_c_h_AlTi__TE_214374274542_001
Citable Link https://openkim.org/cite/TE_214374274542_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_AB3_hP8_194_c_h_AlTi__TE_214374274542_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_FarkasJones_1996_NbTiAl__MO_042691367780_000 view 55657
EAM_Dynamo_ZopeMishin_2003_TiAl__MO_117656786760_005 view 57424
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 55960
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_AlmyrasSangiovanniSarakinos_2019_NAlTi__MO_958395190627_002 view 59780
MEAM_LAMMPS_KimKimJung_2016_AlTi__MO_618133763375_002 view 60001
MEAM_LAMMPS_KimKimJung_2017_NiAlTi__MO_478967255435_002 view 58937
MEAM_LAMMPS_SunRamachandranWick_2018_TiAl__MO_022920256108_002 view 55231
Tersoff_LAMMPS__MD_077075034781_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)
Tersoff_LAMMPS_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_000 view 53165
Tersoff_LAMMPS_PlummerTucker_2019_TiAlC__MO_736419017411_000 view 73915





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