{ "contributor-id" "4d62befd-21c4-42b8-a472-86132e6591f3" "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_003) 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." "domain" "openkim.org" "executables" [ "runner" ] "extended-id" "TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_245985563493_003" "kim-api-version" "2.0" "maintainer-id" "4d62befd-21c4-42b8-a472-86132e6591f3" "matching-models" [ "standard-models" ] "publication-year" "2019" "species" [ "Si" ] "test-driver" "TriclinicPBCEnergyAndForces__TD_892847239811_003" "title" "Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003" }