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EquilibriumCrystalStructure_A4B7_mC110_12_10i_ae8i4j_MgZn__TE_665309917141_000

Title
A single sentence description.
Equilibrium crystal structure and energy for MgZn in AFLOW crystal prototype A4B7_mC110_12_10i_ae8i4j v000
Description Computes the equilibrium crystal structure and energy for MgZn in AFLOW crystal prototype A4B7_mC110_12_10i_ae8i4j 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, b/a, c/a, beta, x3, z3, x4, z4, x5, z5, x6, z6, x7, z7, x8, z8, x9, z9, x10, z10, x11, z11, x12, z12, x13, z13, x14, z14, x15, z15, x16, z16, x17, z17, x18, z18, x19, z19, x20, z20, x21, y21, z21, x22, y22, z22, x23, y23, z23, x24, y24, z24. The initial guess for these parameters is:
25.6636, 0.2019553, 0.54939291, 77.5107, 0.17816533, 0.17523342, 0.16079703, 0.75217891, 0.35822037, 0.92357174, 0.12497937, 0.40020413, 0.035204103, 0.78640775, 0.48431242, 0.89702341, 0.44226826, 0.54627132, 0.0073984775, 0.59486214, 0.21432065, 0.52636464, 0.30408265, 0.14787228, 0.07816571, 0.092568922, 0.48150059, 0.32201734, 0.33031753, 0.5364631, 0.3495426, 0.71359997, 0.40230831, 0.23213472, 0.31166746, 0.36037135, 0.25850498, 0.83801979, 0.16859687, 0.96499405, 0.56934975, 0.25163966, 0.25351579, 0.73241639, 0.25395507, 0.32487592, 0.6068316, 0.25903031, 0.60199354, 0.58764822, 0.24529868, 0.92773531, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/MCLC/Mg4Zn7_ICSD_104899/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:41b76e980f41068a
Species
The supported atomic species.
Mg, Zn
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_665309917141_000
Extended KIM ID
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EquilibriumCrystalStructure_A4B7_mC110_12_10i_ae8i4j_MgZn__TE_665309917141_000
Citable Link https://openkim.org/cite/TE_665309917141_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
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ase


EAM_IMD__MD_113599595631_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)
EAM_IMD_BrommerBoissieuEuchner_2009_MgZn__MO_710767216198_003 view 1548105
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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)
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 view 3284915
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_DickelBaskesAslam_2018_MgAlZn__MO_093637366498_002 view 1548681
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