{ 
  "title" "Conjugate gradient relaxation of random atomic cluster of Si atoms"
  "extended-id" "ClusterEnergyAndForces_3atom_Si__TE_740873897792_002"
  "test-driver" "ClusterEnergyAndForces__TD_000043093022_002"
  "species" [
    "Si"
  ]
  "creator" "Daniel S. Karls"
  "description" "Computes the potential energy and forces of a random cluster of Si atoms and performs a conjugate gradient relaxation of the positions.  The positions of the atoms in this Test were obtained by first randomly initializing a set of Si atoms in a cubic box of side length 6.2 Angstroms (fixed, reflective boundary conditions).  Dynamics were then performed in LAMMPS (http://lammps.sandia.gov) under a Tersoff (T2) potential by heating the system to ~4100K under a Langevin thermostat for 190 timesteps (each timestep = 0.001ps). Finally, the atomic positions were extracted and are used as the initial positions for the relaxation."
  "disclaimer" "See test driver source (ClusterEnergyAndForces__TD_000043093022_002) for required formatting of 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"
}