{
  "format": "cascadesdb-metadata/2",
  "id": "R067",
  "archive": {
    "name": "067-M07B-300K-10keV-M.tar.gz",
    "size_bytes": 7997197,
    "sha256": "53804d00c24ea5b397c10d5376ef1a0f492d436095bb908bd0b73631e93df64f"
  },
  "contributor": {
    "name": "Fredric GRANBERG",
    "affiliation": "Department of Physics, University of Helsinki",
    "country": "Finland",
    "email": "fredric.granberg@helsinki.fi"
  },
  "publication_doi": "10.1140/epjb/e2019-100240-3",
  "acknowledgements": "Acknowledgement: This work has been carried out within the framework of the EUROfusion Consortium and has received funding from the Euratom research and training programme 2014 - 2018 and 2019 - 2020 under grant agreement No 633053. The views and opinions expressed herein do not necessarily reflect those of the European Commission. Computer time granted by the IT Center for Science - CSC - Finland and the Finnish Grid and Cloud Infrastructure (persistent identifier urn:nbn:fi:research-infras-2016072533) are gratefully acknowledged.",
  "material": {
    "formula": "Fe",
    "structure": "bcc",
    "lattice": {
      "a_angstrom": 2.8613,
      "b_angstrom": 2.8613,
      "c_angstrom": 2.8613,
      "alpha_deg": 90.0,
      "beta_deg": 90.0,
      "gamma_deg": 90.0
    }
  },
  "has_surface": false,
  "initially_perfect": true,
  "pka": {
    "atomic_number": 26,
    "energy_keV": 10.0,
    "recoil": true
  },
  "number_of_simulations": 1,
  "simulation_time_ps": 30.0,
  "initial_temperature_K": 300.0,
  "box": {
    "lengths_angstrom": [
      171.680842,
      180.26322,
      188.847926
    ],
    "orientation": [
      "100",
      "010",
      "001"
    ]
  },
  "electronic_stopping": {
    "included": true,
    "comment": "for all atoms with K.E. > 1 eV"
  },
  "thermostat": {
    "included": true,
    "comment": "border cooling, 300 K"
  },
  "potential": "P6",
  "code": {
    "name": "PARCAS",
    "version": "5.05"
  },
  "xyz_columns": [
    {
      "name": "element"
    },
    {
      "name": "x",
      "units": "Å"
    },
    {
      "name": "y",
      "units": "Å"
    },
    {
      "name": "z",
      "units": "Å"
    },
    {
      "name": "atom index",
      "description": "Atom index"
    }
  ],
  "comments": "Medium damage"
}