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EquilibriumCrystalStructure_A2B3_oC20_63_ac_cf_FeO__TE_367439744216_000

Title
A single sentence description.
Equilibrium crystal structure and energy for FeO in AFLOW crystal prototype A2B3_oC20_63_ac_cf v000
Description Computes the equilibrium crystal structure and energy for FeO in AFLOW crystal prototype A2B3_oC20_63_ac_cf 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, y2, y3, y4, z4. The initial guess for these parameters is:
2.8526, 3.2612704, 2.4208091, 0.2525892, 0.90672289, 0.36062205, 0.93798884, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/ORCC/Fe2O3_ICSD_189439/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:b0ff5f0f8ea3d8ef
Species
The supported atomic species.
Fe, O
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_367439744216_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_A2B3_oC20_63_ac_cf_FeO__TE_367439744216_000
Citable Link https://openkim.org/cite/TE_367439744216_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 498043
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_ByggmastarNagelAlbe_2019_FeO__MO_608695023236_000 view 85768
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_Buckingham_Vaari_2015_FeO__SM_672759489721_000 view 1927900
Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001 view 183610


  • No Errors associated with this Test




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