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EquilibriumCrystalStructure_A_cI58_217_ac2g_Mn__TE_394663977930_000

Title
A single sentence description.
Equilibrium crystal structure and energy for Mn in AFLOW crystal prototype A_cI58_217_ac2g v000
Description Computes the equilibrium crystal structure and energy for Mn in AFLOW crystal prototype A_cI58_217_ac2g 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, x2, x3, z3, x4, z4. The initial guess for these parameters is:
10.3576, 0.17674192, 0.86113268, 0.45245414, 0.092385884, 0.7173459, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/BCC/Mn1_ICSD_164349/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:3385de648a12cc25
Species
The supported atomic species.
Mn
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_394663977930_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.
EquilibriumCrystalStructure_A_cI58_217_ac2g_Mn__TE_394663977930_000
Citable Link https://openkim.org/cite/TE_394663977930_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


EAM_Dynamo__MD_120291908751_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)
EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000 view 821678
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_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003 view 857532
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 637701
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_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002 view 774067
MEAM_LAMMPS_ChoiJoSohn_2018_CoNiCrFeMn__MO_115454747503_002 view 789086
MEAM_LAMMPS_ChoiKimSeol_2017_CoMn__MO_808662295149_002 view 756303
MEAM_LAMMPS_ChoiKimSeol_2017_CrMn__MO_671124822359_002 view 838537
MEAM_LAMMPS_ChoiKimSeol_2017_NiMn__MO_348689608050_002 view 727391
MEAM_LAMMPS_KimShinLee_2009_FeMn__MO_058735400462_002 view 728903
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_SayleCatlowMaphanga_2005_MnO__SM_757974494010_000 view 26181732
Sim_LAMMPS_Table_GrogerVitekDlouhy_2020_CoCrFeMnNi__SM_786004631953_000 view 1170271


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