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EquilibriumCrystalStructure_A_oC40_63_2cf3g_Ga__TE_327647699594_001

Title
A single sentence description.
Equilibrium crystal structure and energy for Ga in AFLOW crystal prototype A_oC40_63_2cf3g v001
Description Computes the equilibrium crystal structure and energy for Ga in AFLOW crystal prototype A_oC40_63_2cf3g 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, y1, y2, y3, z3, x4, y4, x5, y5, x6, y6. The initial guess for these parameters is:
10.5959, 1.285903, 0.49246407, 0.99994518, 0.21340616, 0.39342112, 0.99751753, 0.2773131, 0.94908387, 0.62563937, 0.29385601, 0.77128637, 0.13906362, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/ORCC/Ga1_ICSD_2795/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:e9b5cb0de586e758
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_327647699594_001
Extended KIM ID
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EquilibriumCrystalStructure_A_oC40_63_2cf3g_Ga__TE_327647699594_001
Citable Link https://openkim.org/cite/TE_327647699594_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_oC40_63_2cf3g_Ga__TE_327647699594_000


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 824034
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 278065
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 301623
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 402999
Tersoff_LAMMPS_NordAlbeErhart_2003_GaN__MO_612061685362_004 view 214898
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_BOP_MurdickZhouWadley_2006_GaAs__SM_104202807866_001 view 321353
Sim_LAMMPS_Polymorphic_BereSerra_2006_GaN__SM_518345582208_000 view 258923
Sim_LAMMPS_Polymorphic_NordAlbeErhart_2003_GaN__SM_333071728528_000 view 777948
Sim_LAMMPS_Polymorphic_ZhouJonesChu_2017_GaInN__SM_887684855692_000 view 293451


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