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EquilibriumCrystalStructure_AB2_oP12_62_c_2c_CFe__TE_506914307810_000

Title
A single sentence description.
Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype AB2_oP12_62_c_2c v000
Description Computes the equilibrium crystal structure and energy for CFe in AFLOW crystal prototype AB2_oP12_62_c_2c 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, x1, z1, x2, z2, x3, z3. The initial guess for these parameters is:
5.7358, 0.51555145, 1.279281, 0.8026762, 0.1703805, 0.16541283, 0.04518592, 0.49285668, 0.81631433, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/ORC/C1Fe2_ICSD_187138/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:0e4f1b80d43f639e
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_506914307810_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_AB2_oP12_62_c_2c_CFe__TE_506914307810_000
Citable Link https://openkim.org/cite/TE_506914307810_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


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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 105645
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 263856
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 126406
MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_002 view 84443
MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_002 view 118382
MEAM_LAMMPS_Lee_2006_FeC__MO_856956178669_002 view 113802
MEAM_LAMMPS_LiyanageKimHouze_2014_FeC__MO_075279800195_002 view 83118
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 89523
Sim_LAMMPS_MEAM_LiyanageKimHouze_2014_FeC__SM_652425777808_001 view 86504
Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000 view 70528


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