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EquilibriumCrystalStructure_A_hR3_166_ac_Li__TE_029813141374_000

Title
A single sentence description.
Equilibrium crystal structure and energy for Li in AFLOW crystal prototype A_hR3_166_ac v000
Description Computes the equilibrium crystal structure and energy for Li in AFLOW crystal prototype A_hR3_166_ac 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 initial guess for these parameters is:
3.0652442, 7.313745, 0.77781729, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/RHL/Li1_ICSD_642105/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:542d92fb842d3690
Species
The supported atomic species.
Li
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_029813141374_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_hR3_166_ac_Li__TE_029813141374_000
Citable Link https://openkim.org/cite/TE_029813141374_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 145548
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_CuiGaoCui_2012_LiSi__MO_557492625287_002 view 77154
MEAM_LAMMPS_FuemmelerVita_2023_Li__MO_386038428339_000 view 82562
MEAM_LAMMPS_KimJungLee_2012_LiMg__MO_427397414195_002 view 76982
MEAM_LAMMPS_RoyDuttaChakraborti_2021_AlLi__MO_971738391444_001 view 81627
SNAP__MD_536750310735_000
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)
SNAP_ZuoChenLi_2019_Li__MO_732106099012_000 view 74297
SNAP_ZuoChenLi_2019quadratic_Li__MO_041269750353_000 view 67762
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 108296
Sim_LAMMPS_ReaxFF_IslamOstadhosseinBorodin_2015_LiS__SM_058492438145_000 view 61988


No Driver
Model Error Categories Link to Error page
Sim_LAMMPS_MEAM_CuiGaoCui_2012_LiSi__SM_562938628131_000 other view




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EquilibriumCrystalStructure__TD_457028483760_000.zip Zip Windows archive
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