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TriclinicPBCEnergyAndForces_sh_64atom_Si__TE_645984669981_000

Title
A single sentence description.
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure
Description This test computes the potential energy and forces of a periodic triclinic box of silicon atoms. The box dimensions and atomic positions were obtained by perturbing a 64-atom simple hexagonal supercell (4x4x4 1-atom unit cells) constructed using a lattice constant of a=2.639 Angstroms with c/a=0.94 (equilibrium LDA-DFT values quoted in H. Balamane, T. Halicioglu, and W. Tiller, Phys. Rev. B 46, 2250 (1992).). Each atomic position was perturbed in a random direction with a magnitude of displacement no greater than 0.5 Angstroms. Each of the three supercell vectors was also perturbed randomly with a magnitude of displacement no greater than 0.5 Angstroms.
Species
The supported atomic species.
Si
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
See the test driver source (TriclinicPBCEnergyAndForces__TD_892847239811_000) for required formatting of extended xyz file. This kimspec file was generated automatically using the openkim-pipeline `testgenie` utility along with the template files in the test driver directory.
Contributor Daniel S. Karls
Maintainer Daniel S. Karls
Published on KIM 2014
How to Cite Click here to download this citation in BibTeX format.
Funding Not available
Short KIM ID
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TE_645984669981_000
Extended KIM ID
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TriclinicPBCEnergyAndForces_sh_64atom_Si__TE_645984669981_000
Citable Link https://openkim.org/cite/TE_645984669981_000
KIM Item TypeTest
DriverTriclinicPBCEnergyAndForces__TD_892847239811_000
Properties
Properties as defined in kimspec.edn. These properties are inhereted from the Test Driver.
KIM API Version1.5
Programming Language(s)
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100.00% Python


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