{ 
  "extended-id" "TriclinicPBCEnergyAndForces_random_64atom_Si__TE_917431603146_000"
  "test-driver" "TriclinicPBCEnergyAndForces__TD_892847239811_000"
  "disclaimer" "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."
  "description" "This test computes the potential energy and forces of a periodic orthogonal box of 64 silicon atoms.  The atomic positions for this test were obtained by first initializing the atoms in a 2x2x2 unit cell diamond configuration with a lattice constant of 5.431 Angstroms (conventional unit cell).  The box dimensions were then held fixed and dynamics were performed in LAMMPS (http://lammps.sandia.gov) under a Tersoff (T2) potential by heating the atoms to ~4100K using a Langevin thermostat for 2000 time steps (each time step was 0.001ps).  The system was then cooled to 0K using a Langevin thermostat for 15000 timesteps.  Finally, static minimization of the positions (using the conjugate gradient algorithm in LAMMPS) was performed under the T2 potential."
  "species" [ "Si" ]
  "kim-api-version" "1.5"
  "domain" "openkim.org"
  "title" "Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed random structure"
  "pipeline-api-version" "1.0"
  "creator" "Daniel Karls"
  "contributor-id" "4d62befd-21c4-42b8-a472-86132e6591f3"
  "maintainer-id" "4d62befd-21c4-42b8-a472-86132e6591f3"
  "publication-year" "2014"
}