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EquilibriumCrystalStructure_AB3_oP16_62_c_cd_CFe__TE_078199387205_000

Title
A single sentence description.
Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype AB3_oP16_62_c_cd v000
Description Computes the equilibrium crystal structure and energy for CFe in AFLOW crystal prototype AB3_oP16_62_c_cd 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, y3, z3. The 2 initial guesses for these parameters are:
1) 5.5819, 1.2548953, 0.8153317, 0.87935833, 0.56538952, 0.033374357, 0.1447984, 0.82176834, 0.9394567, 0.34163619, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/ORC/C1Fe3_ICSD_99002/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:342435ab7eac08ed
2) 5.3664, 1.2922443, 0.93984794, 0.35738638, 0.54444402, 0.046892097, 0.3121214, 0.81680202, 0.93061887, 0.16103236, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/ORC/C1Fe3_ICSD_617701/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:40737c8b71b42fdd
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_078199387205_000
Extended KIM ID
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EquilibriumCrystalStructure_AB3_oP16_62_c_cd_CFe__TE_078199387205_000
Citable Link https://openkim.org/cite/TE_078199387205_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)
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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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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 222900
Sim_LAMMPS_MEAM_LiyanageKimHouze_2014_FeC__SM_652425777808_001 view 190456
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