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EquilibriumCrystalStructure_AB_hP4_186_b_b_OZn__TE_241541252216_000

Title
A single sentence description.
Equilibrium crystal structure and energy for OZn in AFLOW crystal prototype AB_hP4_186_b_b v000
Description Computes the equilibrium crystal structure and energy for OZn in AFLOW crystal prototype AB_hP4_186_b_b 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, z1, z2. The initial guess for these parameters is:
3.1979, 1.6039901, 0.38191588, 0.00048411652, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/HEX/O1Zn1_ICSD_67848/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:0475b45363bfd930
Species
The supported atomic species.
O, Zn
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_241541252216_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_AB_hP4_186_b_b_OZn__TE_241541252216_000
Citable Link https://openkim.org/cite/TE_241541252216_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


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_ErhartJuslinGoy_2006_ZnO__MO_616776018688_004 view 72486
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_ReaxFF_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001 view 73621





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EquilibriumCrystalStructure__TD_457028483760_000.zip Zip Windows archive
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