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EquilibriumCrystalStructure_A_cI2_229_a_U__TE_059789734347_000

Title
A single sentence description.
Equilibrium crystal structure and energy for U in AFLOW crystal prototype A_cI2_229_a v000
Description Computes the equilibrium crystal structure and energy for U 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:
3.7679, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/BCC/U1_ICSD_653371/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:94ca8ead85626002
Species
The supported atomic species.
U
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_059789734347_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_U__TE_059789734347_000
Citable Link https://openkim.org/cite/TE_059789734347_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_SmirnovaKuskinStarikov_2013_UMoXe__MO_679329885632_005 view 78185
EAM_Dynamo_SmirnovaStarikovStegailov_2012_U__MO_649864794085_000 view 76933
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 77817
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_FernandezPascuet_2014_U__MO_399431830125_002 view 67971
MEAM_LAMMPS_MooreBeelerDeo_2015_UZr__MO_453094726678_001 view 56761
MEAM_LAMMPS_PascuetFernandez_2015_AlU__MO_596300673917_002 view 73451
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_StarikovKolotovaKuksin_2017_UMo__SM_682749584055_000 view 76933
Sim_LAMMPS_ADP_TseplyaevStarikov_2016_UN__SM_474015477315_000 view 63903
Sim_LAMMPS_MEAM_FernandezPascuet_2014_U__SM_176800861722_000 view 78479
Sim_LAMMPS_MEAM_PascuetFernandez_2015_AlU__SM_721930391003_000 view 89081


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EquilibriumCrystalStructure__TD_457028483760_000.zip Zip Windows archive
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