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EquilibriumCrystalStructure_A_cI2_229_a_Zr__TE_536573906378_000

Title
A single sentence description.
Equilibrium crystal structure and energy for Zr in AFLOW crystal prototype A_cI2_229_a v000
Description Computes the equilibrium crystal structure and energy for Zr in AFLOW crystal prototype A_cI2_229_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:
3.5751, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/BCC/Zr1_ICSD_76043/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:a6482b1a9a7d01c8
Species
The supported atomic species.
Zr
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_536573906378_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_cI2_229_a_Zr__TE_536573906378_000
Citable Link https://openkim.org/cite/TE_536573906378_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)
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EAM_Dynamo_MendelevAckland_2007_Zr__MO_537826574817_000 view 76933
EAM_Dynamo_MendelevAckland_2007v3_Zr__MO_004835508849_000 view 74209
EAM_Dynamo_MendelevKramerHao_2012_NiZr__MO_149104665840_005 view 77081
EAM_Dynamo_MendelevKramerOtt_2009_CuZr__MO_600021860456_005 view 73105
EAM_Dynamo_MendelevSordeletKramer_2007_CuZr__MO_120596890176_005 view 77449
EAM_Dynamo_MendelevSunZhang_2019_CuZr__MO_609260676108_000 view 72443
EAM_Dynamo_WilsonMendelev_2015_NiZr__MO_306032198193_000 view 74946
EAM_Dynamo_ZhouJohnsonWadley_2004_Zr__MO_103270551167_005 view 82676
EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Zr__MO_380166217430_000 view 73989
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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)
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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)
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MEAM_LAMMPS_KimLee_2008_CuZr__MO_407917731909_001 view 67692
MEAM_LAMMPS_KimLeeBaskes_2006_Zr__MO_392493010449_001 view 72663
MEAM_LAMMPS_LeeLee_2014_ZrH__MO_946208788356_002 view 50577
MEAM_LAMMPS_MooreBeelerDeo_2015_UZr__MO_453094726678_001 view 66469
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_DawLawsonBauschlicher_2011pot2_ZrB__MO_728716510644_000 view 78553
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)
EAM_Mendelev_2019_CuZr__MO_945018740343_000 view 66479
Sim_LAMMPS_ADP_SmirnovaStarikov_2017_ZrNb__SM_937902197407_000 view 88934
Sim_LAMMPS_ADP_StarikovSmirnova_2021_ZrNb__SM_993852507257_000 view 89891


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