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EquilibriumCrystalStructure_A_hR1_166_a_S__TE_652707273388_001

Title
A single sentence description.
Equilibrium crystal structure and energy for S in AFLOW crystal prototype A_hR1_166_a v001
Description Computes the equilibrium crystal structure and energy for S in AFLOW crystal prototype A_hR1_166_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, c/a. The initial guess for these parameters is:
3.6578933, 1.2150295, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/RHL/S1_ICSD_57164/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:cc57f09f2501838d
Species
The supported atomic species.
S
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_652707273388_001
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_hR1_166_a_S__TE_652707273388_001
Citable Link https://openkim.org/cite/TE_652707273388_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_hR1_166_a_S__TE_652707273388_000


SW_MX2__MD_242389978788_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)
SW_MX2_KurniawanPetrieWilliams_2021_MoS__MO_677328661525_000 view 65522
SW_MX2_WenShirodkarPlechac_2017_MoS__MO_201919462778_001 view 69130
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_ReaxFF_IslamOstadhosseinBorodin_2015_LiS__SM_058492438145_000 view 90038





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