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EquilibriumCrystalStructure_AB3_hP8_182_c_g_CFe__TE_186156226219_000

Title
A single sentence description.
Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype AB3_hP8_182_c_g v000
Description Computes the equilibrium crystal structure and energy for CFe in AFLOW crystal prototype AB3_hP8_182_c_g 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, x2. The initial guess for these parameters is:
4.998, 0.90814326, 0.31261232, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/HEX/C1Fe3_ICSD_163151/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:913e14ad9cea8690
Species
The supported atomic species.
C, Fe
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_186156226219_000
Extended KIM ID
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EquilibriumCrystalStructure_AB3_hP8_182_c_g_CFe__TE_186156226219_000
Citable Link https://openkim.org/cite/TE_186156226219_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


EAM_Dynamo__MD_120291908751_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)
EAM_Dynamo_HepburnAckland_2008_FeC__MO_143977152728_005 view 66627
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 118646
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_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002 view 105149
MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_002 view 79216
MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_002 view 104383
MEAM_LAMMPS_Lee_2006_FeC__MO_856956178669_002 view 66700
MEAM_LAMMPS_LiyanageKimHouze_2014_FeC__MO_075279800195_002 view 82015
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_KimJungLee_2009_FeTiC__SM_531038274471_000 view 84001
Sim_LAMMPS_MEAM_LiyanageKimHouze_2014_FeC__SM_652425777808_001 view 74651
Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000 view 91878


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