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Equilibrium crystal structure and energy for HSi in AFLOW crystal prototype A4B_mP20_14_4e_e v000
Description Computes the equilibrium crystal structure and energy for HSi in AFLOW crystal prototype A4B_mP20_14_4e_e 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, beta, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, x5, y5, z5. The initial guess for these parameters is:
11.1198, 0.42040324, 0.63590172, 142.0989, 0.073948429, 0.56999054, 0.26972936, 0.30859996, 0.87492417, 0.72596794, 0.41282909, 0.42207058, 0.71969925, 0.20159378, 0.42637278, 0.73536999, 0.24890187, 0.57414252, 0.61289626, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/MCL/H4Si1_ICSD_159307/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:00b7331c8c6b7743
The supported atomic species.
H, Si
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
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Citable Link https://openkim.org/cite/TE_866904548748_000
KIM Item TypeTest
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KIM API Version2.3
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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)
Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 view 172714
Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 view 232905

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