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Equilibrium crystal structure and energy for NiTi in AFLOW crystal prototype AB_mP4_11_e_e v000
Description Computes the equilibrium crystal structure and energy for NiTi in AFLOW crystal prototype AB_mP4_11_e_e 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, beta, x1, z1, x2, z2. The initial guess for these parameters is:
4.8944, 0.815483, 0.6167661, 104.3487, 0.32841001, 0.92973088, 0.78444911, 0.62184599, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/MCL/Ni1Ti1_ICSD_166012/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:92233348b927faff
The supported atomic species.
Ni, Ti
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
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Citable Link https://openkim.org/cite/TE_113940079431_000
KIM Item TypeTest
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KIM API Version2.3
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Model Test Results Link to Test Results page Benchmark time
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Measured in Millions of Whetstone Instructions (MWI)
MEAM_LAMMPS_KimKimJung_2017_NiAlTi__MO_478967255435_002 view 73750

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EquilibriumCrystalStructure__TD_457028483760_000.txz Tar+XZ Linux and OS X archive
EquilibriumCrystalStructure__TD_457028483760_000.zip Zip Windows archive
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