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EquilibriumCrystalStructure_A_hP2_194_c_Na__TE_931394876530_001

Title
A single sentence description.
Equilibrium crystal structure and energy for Na in AFLOW crystal prototype A_hP2_194_c v001
Description Computes the equilibrium crystal structure and energy for Na in AFLOW crystal prototype A_hP2_194_c 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 initial guess for these parameters is:
3.669, 1.6326519, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/HEX/Na1_ICSD_44758/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:cea75a0f94945ef0
Species
The supported atomic species.
Na
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_931394876530_001
Extended KIM ID
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EquilibriumCrystalStructure_A_hP2_194_c_Na__TE_931394876530_001
Citable Link https://openkim.org/cite/TE_931394876530_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_hP2_194_c_Na__TE_931394876530_000


EAM_Dynamo__MD_120291908751_005
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_Mendelev_2015_Na__MO_094065024556_000 view 74872
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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 76713
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_KimKoLee_2020_Na__MO_321355778754_002 view 74946
MEAM_LAMMPS_KimKoLee_2020_NaSn__MO_329881861557_002 view 76124
Morse_Shifted__MD_552566534109_004
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)
Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Na__MO_587469264453_004 view 65301
Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Na__MO_707981543254_004 view 73621
Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Na__MO_636041334617_004 view 69498
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_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000 view 92467
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