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ElasticConstantsCrystal_A2B_cF96_227_cf_e_OSi__TE_557571057187_000

Title
A single sentence description.
Elastic constants for OSi in AFLOW crystal prototype A2B_cF96_227_cf_e at zero temperature and pressure v000
Description Given the zero-pressure, zero-temperature structure of OSi in AFLOW crystal prototype A2B_cF96_227_cf_e, this Test computes the corresponding elastic constants using numerical differentiation. By default, the Hessian of the energy w.r.t. strain is used, but depending on the computed uncertainty and material symmetry violation, the Jacobian of the stress w.r.t. strain may be used instead.
Species
The supported atomic species.
O, Si
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
Published on KIM 2024
How to Cite

This Test is archived in OpenKIM [1-4].

[1] Elastic constants for OSi in AFLOW crystal prototype A2B_cF96_227_cf_e at zero temperature and pressure v000 [Internet]. OpenKIM; 2024. Available from: https://openkim.org/cite/TE_557571057187_000

[2] Nikiforov I, Tadmor EB. Elastic constants for arbitrary crystals at zero temperature and pressure v000. OpenKIM; 2024. doi:10.25950/888f9943

[3] Tadmor EB, Elliott RS, Sethna JP, Miller RE, Becker CA. The potential of atomistic simulations and the Knowledgebase of Interatomic Models. JOM. 2011;63(7):17. doi:10.1007/s11837-011-0102-6

[4] Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563a

Click here to download the above citation in BibTeX format.
Funding Not available
Short KIM ID
The unique KIM identifier code.
TE_557571057187_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.
ElasticConstantsCrystal_A2B_cF96_227_cf_e_OSi__TE_557571057187_000
Citable Link https://openkim.org/cite/TE_557571057187_000
KIM Item TypeTest
DriverElasticConstantsCrystal__TD_034002468289_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
Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one.
100.00% Python


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 21693458
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_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 view 411465
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_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 view 477592375
Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 view 347887152
Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 view 2579662
Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 view 2010355
Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 view 2501772





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