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EquilibriumCrystalStructure_A_cF4_225_a_Mg__TE_590745503895_002

Title
A single sentence description.
Equilibrium crystal structure and energy for Mg in AFLOW crystal prototype A_cF4_225_a v002
Description Computes the equilibrium crystal structure and energy for Mg in AFLOW crystal prototype A_cF4_225_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:
4.2446, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/FCC/Mg1_ICSD_180453/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:36a30e7852db5d92
Species
The supported atomic species.
Mg
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 2024
How to Cite

This Test originally published in [1] is archived in OpenKIM [2-5].

[1] Curtarolo S, Setyawan W, Wang S, Xue J, Yang K, Taylor RH, et al. AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations. Computational Materials Science [Internet]. 2012;58:227–35. Available from: https://www.sciencedirect.com/science/article/pii/S0927025612000687 doi:10.1016/j.commatsci.2012.02.002

[2] Nikiforov I, Tadmor EB, Karls DS, Choi M-ki. Equilibrium crystal structure and energy for Mg in AFLOW crystal prototype A_cF4_225_a v002 [Internet]. OpenKIM; 2024. Available from: https://openkim.org/cite/TE_590745503895_002

[3] Nikiforov I, Tadmor EB. Equilibrium structure and energy for a crystal structure at zero temperature and pressure v002. OpenKIM; 2024. doi:10.25950/2f2c4ad3

[4] 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

[5] 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_590745503895_002
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_cF4_225_a_Mg__TE_590745503895_002
Citable Link https://openkim.org/cite/TE_590745503895_002
KIM Item TypeTest
DriverEquilibriumCrystalStructure__TD_457028483760_002
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
Previous Version EquilibriumCrystalStructure_A_cF4_225_a_Mg__TE_590745503895_001


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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)
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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)
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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)
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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)
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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_AhmadGrohGhazisaeidi_2018_MgY__MO_135739722270_002 view 60699
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MEAM_LAMMPS_JangSeolLee_2019_CaZnMg__MO_708495328010_002 view 94823
MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002 view 85400
MEAM_LAMMPS_KimJeonLee_2015_MgCa__MO_611309973581_002 view 73915
MEAM_LAMMPS_KimJeonLee_2015_MgSn__MO_935641703527_002 view 62947
MEAM_LAMMPS_KimJeonLee_2015_MgY__MO_018428823000_002 view 60760
MEAM_LAMMPS_KimJungLee_2012_LiMg__MO_427397414195_002 view 64892
MEAM_LAMMPS_KimKimLee_2009_AlMg__MO_058537087384_002 view 55960
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MEAM_LAMMPS_KimLee_2017_MgPb__MO_325675357262_002 view 53955
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_ADP_SmirnovaStarikovVlasova_2018_MgH__SM_899925688973_000 view 83854
Sim_LAMMPS_Buckingham_SunStirnerHagston_2006_MgO__SM_152356670345_000 view 2234161
Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 view 59180


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