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EquilibriumCrystalStructure_A_tI2_139_a_Ca__TE_368510241459_001

Title
A single sentence description.
Equilibrium crystal structure and energy for Ca in AFLOW crystal prototype A_tI2_139_a v001
Description Computes the equilibrium crystal structure and energy for Ca in AFLOW crystal prototype A_tI2_139_a 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. The 2 initial guesses for these parameters are:
1) 4.5185, 0.90056435, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/ORCC/Ca1_ICSD_107510/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:5122cc4580ab959d
2) 3.8933, 1.4073408, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/ORC/Ca1_ICSD_168758/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:c0872f879f024299
Species
The supported atomic species.
Ca
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_368510241459_001
Extended KIM ID
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EquilibriumCrystalStructure_A_tI2_139_a_Ca__TE_368510241459_001
Citable Link https://openkim.org/cite/TE_368510241459_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_A_tI2_139_a_Ca__TE_368510241459_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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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_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 view 109179





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