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EquilibriumCrystalStructure_A2B_mC24_9_4a_2a_OSi__TE_330241945164_000

Title
A single sentence description.
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC24_9_4a_2a v000
Description Computes the equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC24_9_4a_2a 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, x6, y6, z6. The 2 initial guesses for these parameters are:
1) 5.1211, 1.7197282, 1.9200953, 119.7874, 0.031127296, 0.99744614, 0.74692678, 0.34507853, 0.78535409, 0.69796531, 0.021156438, 0.5721936, 0.73529443, 0.5652744, 0.91739365, 0.9765003, 0.36562971, 0.94249584, 0.78947561, 0.24063363, 0.60867634, 0.66383756, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/MCLC/O2Si1_ICSD_413210/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:41953cd361bd4ad6
2) 7.0204, 1.1832517, 0.78116632, 80.437, 0.79016312, 0.94571931, 0.035015111, 0.10649341, 0.98749001, 0.22650415, 0.47760492, 0.036017221, 0.87071745, 0.47399597, 0.25646486, 0.53239051, 0.4925266, 0.45078718, 0.50664205, 0.55435599, 0.077464563, 0.57920073, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/MCLC/O2Si1_ICSD_75662/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:6304992938fc4f55
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_330241945164_000
Extended KIM ID
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EquilibriumCrystalStructure_A2B_mC24_9_4a_2a_OSi__TE_330241945164_000
Citable Link https://openkim.org/cite/TE_330241945164_000
KIM Item TypeTest
DriverEquilibriumCrystalStructure__TD_457028483760_000
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


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 3077484
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_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 view 583148
Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 view 816378
Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 view 276960
Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 view 183241





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