{ 
  "title" "Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure"
  "extended-id" "TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_467157446530_002"
  "test-driver" "TriclinicPBCEnergyAndForces__TD_892847239811_002"
  "species" [ "Si" ]
  "creator" "Daniel S. Karls"
  "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 conventional bcc unit cell at a lattice constant of 3.088 Angstroms (equilibrium LDA-DFT value 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."
  "disclaimer" "See the test driver source (TriclinicPBCEnergyAndForces__TD_892847239811_002) 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-id" "4d62befd-21c4-42b8-a472-86132e6591f3"
  "maintainer-id" "4d62befd-21c4-42b8-a472-86132e6591f3"
  "publication-year" "2018"
  "kim-api-version" "2.0"
  "executables" ["runner"]
  "domain" "openkim.org"
}