Equilibrium crystal structure and energy for CuZr in AFLOW crystal prototype AB2_cF96_227_e_cf v002

I Nikiforov; Ellad B. Tadmor; Daniel S. Karls; Moon-ki Choi

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EquilibriumCrystalStructure_AB2_cF96_227_e_cf_CuZr__TE_914635376793_002

Title A single sentence description.	Equilibrium crystal structure and energy for CuZr in AFLOW crystal prototype AB2_cF96_227_e_cf v002
Description	Computes the equilibrium crystal structure and energy for CuZr in AFLOW crystal prototype AB2_cF96_227_e_cf 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. The initial guess for these parameters is: 12.3066, 0.20977829, 0.80982623, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/FCC/Cu1Zr2_ICSD_151845/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:0d57a64b4638c4eb
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	2024
How to Cite	This Test originally published in [1] is archived in OpenKIM [2-5]. [1] Curtarolo S, Setyawan W, Wang S, Xue J, Yang K, Taylor RH, et al. AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations. Computational Materials Science [Internet]. 2012;58:227–35. Available from: https://www.sciencedirect.com/science/article/pii/S0927025612000687 doi:10.1016/j.commatsci.2012.02.002 [2] Nikiforov I, Tadmor EB, Karls DS, Choi M-ki. Equilibrium crystal structure and energy for CuZr in AFLOW crystal prototype AB2_cF96_227_e_cf v002 [Internet]. OpenKIM; 2024. Available from: https://openkim.org/cite/TE_914635376793_002 [3] Nikiforov I, Tadmor EB. Equilibrium structure and energy for a crystal structure at zero temperature and pressure v002. OpenKIM; 2024. doi:10.25950/2f2c4ad3 [4] Tadmor EB, Elliott RS, Sethna JP, Miller RE, Becker CA. The potential of atomistic simulations and the Knowledgebase of Interatomic Models. JOM. 2011;63(7):17. doi:10.1007/s11837-011-0102-6 [5] Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563a Click here to download the above citation in BibTeX format.
Funding	Not available

Short KIM ID The unique KIM identifier code.	TE_914635376793_002
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_AB2_cF96_227_e_cf_CuZr__TE_914635376793_002
Citable Link	https://openkim.org/cite/TE_914635376793_002
KIM Item Type	Test
Driver	EquilibriumCrystalStructure__TD_457028483760_002
Properties Properties as defined in kimspec.edn. These properties are inhereted from the Test Driver.	tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt
KIM API Version	2.3
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_AB2_cF96_227_e_cf_CuZr__TE_914635376793_001

Models

EAM_Dynamo__MD_120291908751_005

Model	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	758438
EAM_Dynamo_MendelevKramerOtt_2009_CuZr__MO_600021860456_005 This Model has a disclaimer The potential was developed to simulate vitrification in the Cu64.5Zr35.5 alloy. Another model developed with improved fidelity to this vitrification process is [M.I. Mendelev, Y. Sun, F. Zhang C.Z. Wang and K.M. Ho, J. Chem. Phys. 151, 214502 (2019)], see https://openkim.org/id/MO_609260676108_000.	view	645636
EAM_Dynamo_MendelevSordeletKramer_2007_CuZr__MO_120596890176_005	view	769629
EAM_Dynamo_MendelevSunZhang_2019_CuZr__MO_609260676108_000	view	611853
EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000	view	638284

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	583904

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 This Model has a disclaimer This model was automatically fit using Lorentz-Berthelot mixing rules. It reproduces the dimer equilibrium separation (covalent radii) and the bond dissociation energies. It has not been fitted to other physical properties and its ability to model structures other than dimers is unknown.		view	697282

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	740769
MEAM_LAMMPS_KimLee_2008_CuZr__MO_407917731909_001		view	575154

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	568714

Errors

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