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EquilibriumCrystalStructure_AB_hP4_186_b_b_CdTe__TE_760342674873_000

Title
A single sentence description.
Equilibrium crystal structure and energy for CdTe in AFLOW crystal prototype AB_hP4_186_b_b v000
Description Computes the equilibrium crystal structure and energy for CdTe in AFLOW crystal prototype AB_hP4_186_b_b 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. The initial guess for these parameters is:
4.6643, 1.6375662, 6.1292041e-05, 0.37493871, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/HEX/Cd1Te1_ICSD_150941/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:904750495511d139
Species
The supported atomic species.
Cd, Te
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_760342674873_000
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_AB_hP4_186_b_b_CdTe__TE_760342674873_000
Citable Link https://openkim.org/cite/TE_760342674873_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


SW__MD_335816936951_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)
SW_WangStroudMarkworth_1989_CdTe__MO_786496821446_001 view 78038
SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003 view 69105
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_BOP_WardZhouWong_2012_CdTe__SM_509819366101_001 view 77002
Sim_LAMMPS_BOP_WardZhouWong_2012_CdZnTe__SM_409035133405_001 view 62725
Sim_LAMMPS_BOP_WardZhouWong_2013_CdZnTe__SM_010061267051_000 view 81219
Sim_LAMMPS_BOP_ZhouFosterVanSwol_2014_CdTeSe__SM_567065323363_000 view 79787





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