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EquilibriumCrystalStructure_AB2_tP6_136_a_f_CO__TE_757141808122_001

Title
A single sentence description.
Equilibrium crystal structure and energy for CO in AFLOW crystal prototype AB2_tP6_136_a_f v001
Description Computes the equilibrium crystal structure and energy for CO in AFLOW crystal prototype AB2_tP6_136_a_f 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 2 initial guesses for these parameters are:
1) 4.4994, 1.0871005, 0.1845804, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/TET/C1O2_ICSD_110775/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:162f8798181bf4d9
2) 4.3112, 1.1971377, 0.80719967, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/TET/C1O2_ICSD_188891/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:5d327a0550fa5ca0
Species
The supported atomic species.
C, 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_757141808122_001
Extended KIM ID
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EquilibriumCrystalStructure_AB2_tP6_136_a_f_CO__TE_757141808122_001
Citable Link https://openkim.org/cite/TE_757141808122_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_AB2_tP6_136_a_f_CO__TE_757141808122_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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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_ReaxFF_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_001 view 84737
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Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 view 73915
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Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 view 87903





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