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EquilibriumCrystalStructure_A_hR22_166_ae3h_Ga__TE_204144958172_000

Title
A single sentence description.
Equilibrium crystal structure and energy for Ga in AFLOW crystal prototype A_hR22_166_ae3h v000
Description Computes the equilibrium crystal structure and energy for Ga in AFLOW crystal prototype A_hR22_166_ae3h 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, x3, z3, x4, z4, x5, z5. The initial guess for these parameters is:
9.197756, 1.8395528, 0.096066992, 0.61609773, 0.72021329, 0.020479527, 0.32195045, 0.62490148, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/RHL/Ga1_ICSD_2513/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:0d75e962be47a031
Species
The supported atomic species.
Ga
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_204144958172_000
Extended KIM ID
The long form of the KIM ID including a human readable prefix (100 characters max), two underscores, and the Short KIM ID. Extended KIM IDs can only contain alpha-numeric characters (letters and digits) and underscores and must begin with a letter.
EquilibriumCrystalStructure_A_hR22_166_ae3h_Ga__TE_204144958172_000
Citable Link https://openkim.org/cite/TE_204144958172_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


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 1589958
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_DoShinLee_2009_GaInN__MO_815057898706_002 view 325550
SW__MD_335816936951_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)
SW_BereSerra_2006_GaN__MO_861114678890_001 view 1471232
Tersoff_LAMMPS__MD_077075034781_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)
Tersoff_LAMMPS_AlbeNordlundNord_2002_GaAs__MO_799020228312_004 view 248027
Tersoff_LAMMPS_NordAlbeErhart_2003_GaN__MO_612061685362_004 view 451320
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_Polymorphic_BereSerra_2006_GaN__SM_518345582208_000 view 2560668
Sim_LAMMPS_Polymorphic_NordAlbeErhart_2003_GaN__SM_333071728528_000 view 667664
Sim_LAMMPS_Polymorphic_ZhouJonesChu_2017_GaInN__SM_887684855692_000 view 214383





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