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EquilibriumCrystalStructure_A2B_hP36_177_j2lm_n_OSi__TE_916072047782_001

Title
A single sentence description.
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP36_177_j2lm_n v001
Description Computes the equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP36_177_j2lm_n 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, c/a, x1, x2, x3, x4, x5, y5, z5. The 2 initial guesses for these parameters are:
1) 12.7373, 0.29654636, 0.38634658, 0.17897304, 0.59169921, 0.24560526, 0.14195821, 0.45535319, 0.84534931, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/HEX/O2Si1_ICSD_170522/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:3ef4b8eb02da5bac
2) 13.1572, 0.29582282, 0.38597761, 0.60800398, 0.20719885, 0.55276763, 0.65068562, 0.51951883, 0.15651577, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/HEX/O2Si1_ICSD_170519/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:f20f50e6807a2e4c
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_916072047782_001
Extended KIM ID
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EquilibriumCrystalStructure_A2B_hP36_177_j2lm_n_OSi__TE_916072047782_001
Citable Link https://openkim.org/cite/TE_916072047782_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)
The programming languages used in the code and the percentage of the code written in each one.
100.00% Python
Previous Version EquilibriumCrystalStructure_A2B_hP36_177_j2lm_n_OSi__TE_916072047782_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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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_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 view 656695
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