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EquilibriumCrystalStructure_AB_hP42_156_7a7b7c_7a7b7c_CSi__TE_061275975109_001

Title
A single sentence description.
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP42_156_7a7b7c_7a7b7c v001
Description Computes the equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP42_156_7a7b7c_7a7b7c 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, z1, z2, z3, z4, z5, z6, z7, z8, z9, z10, z11, z12, z13, z14, z15, z16, z17, z18, z19, z20, z21, z22, z23, z24, z25, z26, z27, z28, z29, z30, z31, z32, z33, z34, z35, z36, z37, z38, z39, z40, z41, z42. The initial guess for these parameters is:
3.0948, 17.16993, 0.035795695, 0.75001146, 0.17865604, 0.89293731, 0.32151123, 0.60722224, 0.46436731, 0, 0.71427542, 0.57142009, 0.85713501, 0.14284678, 0.42856204, 0.28570317, 0.7023923, 0.94047795, 0.84518945, 0.51190629, 0.41662026, 0.22619687, 0.13090658, 0.66665864, 0.80948712, 0.476198, 0.095200242, 0.9047721, 0.19048242, 0.38091508, 0.083336502, 0.98804706, 0.79762317, 0.6547704, 0.55947403, 0.36905128, 0.27376468, 0.33333903, 0.2380573, 0.047625475, 0.52377299, 0.61905942, 0.76189207, 0.95234763, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/HEX/C1Si1_ICSD_43827/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:1cf77fe9d7170820
Species
The supported atomic species.
C, 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_061275975109_001
Extended KIM ID
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EquilibriumCrystalStructure_AB_hP42_156_7a7b7c_7a7b7c_CSi__TE_061275975109_001
Citable Link https://openkim.org/cite/TE_061275975109_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_AB_hP42_156_7a7b7c_7a7b7c_CSi__TE_061275975109_000


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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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Model Test Results Link to Test Results page Benchmark time
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Measured in Millions of Whetstone Instructions (MWI)
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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_MEAM_Wagner_2007_SiC__SM_264944083668_000 view 186481
Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000 view 255463
Sim_LAMMPS_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_000 view 430533





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