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EquilibriumCrystalStructure_AB_oC8_63_c_c_CuZr__TE_334295622441_001

Title
A single sentence description.
Equilibrium crystal structure and energy for CuZr in AFLOW crystal prototype AB_oC8_63_c_c v001
Description Computes the equilibrium crystal structure and energy for CuZr in AFLOW crystal prototype AB_oC8_63_c_c 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, y1, y2. The initial guess for these parameters is:
3.2227, 3.3039687, 1.2775933, 0.56865493, 0.84481719, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/MCL/Cu1Zr1_ICSD_167596/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:97824393bccaeb63
Species
The supported atomic species.
Cu, 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_334295622441_001
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_AB_oC8_63_c_c_CuZr__TE_334295622441_001
Citable Link https://openkim.org/cite/TE_334295622441_001
KIM Item TypeTest
DriverEquilibriumCrystalStructure__TD_457028483760_001
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
Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one.
100.00% Python
Previous Version EquilibriumCrystalStructure_AB_oC8_63_c_c_CuZr__TE_334295622441_000


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_BorovikovMendelevKing_2016_CuZr__MO_097471813275_000 view 74798
EAM_Dynamo_MendelevKramerOtt_2009_CuZr__MO_600021860456_005 view 78259
EAM_Dynamo_MendelevSordeletKramer_2007_CuZr__MO_120596890176_005 view 77302
EAM_Dynamo_MendelevSunZhang_2019_CuZr__MO_609260676108_000 view 91584
EMT_Asap__MD_128315414717_004
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)
EMT_Asap_MetalGlass_PaduraruKenoufiBailey_2007_CuZr__MO_987541074959_001 view 77228
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 84148
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_KangSaLee_2009_ZrAgCu__MO_813575892799_002 view 94013
MEAM_LAMMPS_KimLee_2008_CuZr__MO_407917731909_001 view 92467
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 81424


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