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EquilibriumCrystalStructure_AB4_mP10_11_e_4e_CFe__TE_196224119665_001

Title
A single sentence description.
Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype AB4_mP10_11_e_4e v001
Description Computes the equilibrium crystal structure and energy for CFe in AFLOW crystal prototype AB4_mP10_11_e_4e 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, beta, x1, z1, x2, z2, x3, z3, x4, z4, x5, z5. The initial guess for these parameters is:
6.9852, 0.4089933, 0.87735498, 102.649, 0.73977627, 0.13501917, 0.19064933, 0.12620311, 0.47972681, 0.8350018, 0.081032821, 0.67902396, 0.66972022, 0.5039733, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/MCL/C1Fe4_ICSD_187143/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:81bd3c34355cd998
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_196224119665_001
Extended KIM ID
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EquilibriumCrystalStructure_AB4_mP10_11_e_4e_CFe__TE_196224119665_001
Citable Link https://openkim.org/cite/TE_196224119665_001
KIM Item TypeTest
DriverEquilibriumCrystalStructure__TD_457028483760_001
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
Programming Language(s)
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100.00% Python
Previous Version EquilibriumCrystalStructure_AB4_mP10_11_e_4e_CFe__TE_196224119665_000


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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)
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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)
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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 85547
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MEAM_LAMMPS_LiyanageKimHouze_2014_FeC__MO_075279800195_002 view 94529
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 104615
Sim_LAMMPS_MEAM_LiyanageKimHouze_2014_FeC__SM_652425777808_001 view 105056
Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000 view 96369


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