{
  "title" "Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed random structure"
  "extended-id" "TriclinicPBCEnergyAndForces_random_64atom_Si__TE_166068025010_001"
  "test-driver" "TriclinicPBCEnergyAndForces__TD_892847239811_001"
  "species" [
    "Si"
  ]
  "creator" "Daniel Karls"
  "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."
  "disclaimer" "See the test driver source (TriclinicPBCEnergyAndForces__TD_892847239811_001) 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" "2014"
  "kim-api-version" "1.9.0"
  "pipeline-api-version" "1.0"
  "domain" "openkim.org"
}