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EquilibriumCrystalStructure_A2B_mP12_6_2a2b2c_2a2b_OSi__TE_743393512454_002

Title
A single sentence description.
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP12_6_2a2b2c_2a2b v002
Description Computes the equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP12_6_2a2b2c_2a2b 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, z1, x2, z2, x3, z3, x4, z4, x5, z5, x6, z6, x7, z7, x8, z8, x9, y9, z9, x10, y10, z10. The initial guess for these parameters is:
5.3728, 1.0527472, 0.92179124, 108.6416, 0.77475755, 0.70971543, 0.51267053, 0.15052198, 0.77393292, 0.041369096, 0.48716754, 0.47040168, 0.30313307, 0.099947193, 0.7862093, 0.64365811, 0.97245935, 0.98791849, 0.46239171, 0.45649034, 0.35724704, 0.24558958, 0.54383764, 0.89788197, 0.73755617, 0.1401012, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/MCL/O2Si1_ICSD_75665/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:45ebf4d2d15edcaf
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 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 OSi in AFLOW crystal prototype A2B_mP12_6_2a2b2c_2a2b v002 [Internet]. OpenKIM; 2024. Available from: https://openkim.org/cite/TE_743393512454_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_743393512454_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_A2B_mP12_6_2a2b2c_2a2b_OSi__TE_743393512454_002
Citable Link https://openkim.org/cite/TE_743393512454_002
KIM Item TypeTest
DriverEquilibriumCrystalStructure__TD_457028483760_002
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_A2B_mP12_6_2a2b2c_2a2b_OSi__TE_743393512454_001


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_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 view 673282
Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 view 630263
Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 view 113500
Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 view 101712
Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 view 74370





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