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EquilibriumCrystalStructure_A3B_cP4_221_c_a_CoTi__TE_945395222159_000

Title
A single sentence description.
Equilibrium crystal structure and energy for CoTi in AFLOW crystal prototype A3B_cP4_221_c_a v000
Description Computes the equilibrium crystal structure and energy for CoTi in AFLOW crystal prototype A3B_cP4_221_c_a 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. The 2 initial guesses for these parameters are:
1) 3.6462, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/CUB/Co3Ti1_ICSD_625481/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:66427934ddb10718
2) 3.8418, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/CUB/Co3Ti1_ICSD_97993/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:7baed2275cec6cf5
Species
The supported atomic species.
Co, 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_945395222159_000
Extended KIM ID
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EquilibriumCrystalStructure_A3B_cP4_221_c_a_CoTi__TE_945395222159_000
Citable Link https://openkim.org/cite/TE_945395222159_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
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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 108296
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_OhSeolLee_2020_CoTi__MO_862371677648_002 view 116547


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