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EquilibriumCrystalStructure_A_cI2_229_a_Sn__TE_470412405354_000

Title
A single sentence description.
Equilibrium crystal structure and energy for Sn in AFLOW crystal prototype A_cI2_229_a v000
Description Computes the equilibrium crystal structure and energy for Sn in AFLOW crystal prototype A_cI2_229_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. The initial guess for these parameters is:
3.8036, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/BCC/Sn1_ICSD_52487/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:510b98dcec71396b
Species
The supported atomic species.
Sn
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_470412405354_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_cI2_229_a_Sn__TE_470412405354_000
Citable Link https://openkim.org/cite/TE_470412405354_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 82308
MEAM_LAMMPS__MD_249792265679_001
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_KimJeonLee_2015_MgSn__MO_935641703527_001 view 97474
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_EtesamiBaskesLaradji_2018_PbSn__MO_162736908871_002 view 74307
MEAM_LAMMPS_KimKoLee_2020_NaSn__MO_329881861557_002 view 88050
MEAM_LAMMPS_KoKimKwon_2018_Sn__MO_129364204512_002 view 72467
MEAM_LAMMPS_VellaChenStillinger_2017_Sn__MO_316045643888_002 view 58455
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_MEAM_VellaChenStillinger_2017_Sn__SM_629915663723_000 view 87093


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