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EquilibriumCrystalStructure_AB2_hP12_194_f_ah_CaMg__TE_799863217483_000

Title
A single sentence description.
Equilibrium crystal structure and energy for CaMg in AFLOW crystal prototype AB2_hP12_194_f_ah v000
Description Computes the equilibrium crystal structure and energy for CaMg in AFLOW crystal prototype AB2_hP12_194_f_ah 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, z2, x3. The initial guess for these parameters is:
6.2298, 1.6166169, 0.061878855, 0.83144812, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/HEX/Ca1Mg2_ICSD_412683/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:00a76e02726d07b2
Species
The supported atomic species.
Ca, 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 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_799863217483_000
Extended KIM ID
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EquilibriumCrystalStructure_AB2_hP12_194_f_ah_CaMg__TE_799863217483_000
Citable Link https://openkim.org/cite/TE_799863217483_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 127319
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_JangSeolLee_2019_CaZnMg__MO_708495328010_002 view 60222
MEAM_LAMMPS_KimJeonLee_2015_MgCa__MO_611309973581_002 view 87356


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EquilibriumCrystalStructure__TD_457028483760_000.zip Zip Windows archive
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