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EquilibriumCrystalStructure_A3B_hP16_194_gh_ac_NiTi__TE_813254330003_000

Title
A single sentence description.
Equilibrium crystal structure and energy for NiTi in AFLOW crystal prototype A3B_hP16_194_gh_ac v000
Description Computes the equilibrium crystal structure and energy for NiTi in AFLOW crystal prototype A3B_hP16_194_gh_ac 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, x4. The initial guess for these parameters is:
5.084, 1.6342054, 0.82746992, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/HEX/Ni3Ti1_ICSD_30216/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:5449ae749c5dac19
Species
The supported atomic species.
Ni, 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_813254330003_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_A3B_hP16_194_gh_ac_NiTi__TE_813254330003_000
Citable Link https://openkim.org/cite/TE_813254330003_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


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 148951
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_KavousiNovakBaskes_2019_NiTi__MO_050461957184_002 view 85864
MEAM_LAMMPS_KimKimJung_2017_NiAlTi__MO_478967255435_002 view 73105
MEAM_LAMMPS_KoGrabowskiNeugebauer_2015_NiTi__MO_663355627503_002 view 88271
MEAM_LAMMPS_MaiselKoZhang_2017_VNiTi__MO_744610363128_002 view 79510
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_KoGrabowskiNeugebauer_2015_NiTi__SM_770142935022_000 view 89703
Sim_LAMMPS_MEAM_MaiselKoZhang_2017_VNiTi__SM_971529344487_000 view 113817


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