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EquilibriumCrystalStructure_A2B_oC96_21_2ehk6l_4l_OSi__TE_931965624059_001

Title
A single sentence description.
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC96_21_2ehk6l_4l v001
Description Computes the equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC96_21_2ehk6l_4l 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, x1, x2, y3, z4, x5, y5, z5, x6, y6, z6, x7, y7, z7, x8, y8, z8, x9, y9, z9, x10, y10, z10, x11, y11, z11, x12, y12, z12, x13, y13, z13, x14, y14, z14. The initial guess for these parameters is:
20.3784, 0.83007989, 0.25542241, 0.10052144, 0.29936007, 0.20911845, 0.47549265, 0.18577203, 0.35693994, 0.19589233, 0.1956713, 0.37562991, 0.69595622, 0.12009439, 0.26306378, 0.50190587, 0.085462652, 0.14583802, 0.18232417, 0.097615551, 0.11893344, 0.68122464, 0.69991583, 0.60249463, 0.99521255, 0.18840254, 0.31083145, 0.46832427, 0.076141402, 0.18385106, 0.4667168, 0.62107522, 0.59200047, 0.96565829, 0.77895269, 0.5922375, 0.97149323, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/ORCC/O64Si32_ICSD_280624/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:5028f1aa8ba27e2c
Species
The supported atomic species.
O, Si
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_931965624059_001
Extended KIM ID
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EquilibriumCrystalStructure_A2B_oC96_21_2ehk6l_4l_OSi__TE_931965624059_001
Citable Link https://openkim.org/cite/TE_931965624059_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)
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100.00% Python
Previous Version EquilibriumCrystalStructure_A2B_oC96_21_2ehk6l_4l_OSi__TE_931965624059_000


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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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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)
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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)
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Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 view 12511419
Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 view 639014
Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 view 997190
Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 view 710073





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