{
  "format": "cascadesdb-metadata/2",
  "id": "R06b",
  "archive": {
    "name": "06b-MA_150keV.tar.gz",
    "size_bytes": 286133864,
    "sha256": "9c52340b816d6bce55b10ab31ff0ca22b3b45f5dd751c4e40d0a1fd75409fb69"
  },
  "contributor": {
    "name": "María CATURLA",
    "affiliation": "Department of Applied Physics, University of Alicante",
    "country": "Spain",
    "email": "mj.caturla@ua.es"
  },
  "publication_doi": "10.1016/j.actamat.2015.08.063",
  "acknowledgements": "Data generation and processing by María José ALIAGA, Department of Applied Physics, University of Alicante, Spain.\n\nThis work, supported by the European Communities under the contract of Association between EURATOM/Tekes, was carried out within the framework of the European Fusion Development Agreement.\nThe views and opinions expressed herein do not necessarily reflect those of the European Commission.\nGrants for computer time from the HPC-FF supercomputer of the Juelich Supercomputer Center (Germany) and the Helios supercomputer at Rokkasho (Japan), are gratefully acknowledged.",
  "material": {
    "formula": "Fe",
    "structure": "bcc",
    "lattice": {
      "a_angstrom": 2.8553,
      "b_angstrom": 2.8553,
      "c_angstrom": 2.8553,
      "alpha_deg": 90.0,
      "beta_deg": 90.0,
      "gamma_deg": 90.0
    }
  },
  "has_surface": true,
  "initially_perfect": true,
  "pka": {
    "atomic_number": 26,
    "energy_keV": 150.0,
    "recoil": false
  },
  "number_of_simulations": 4,
  "simulation_time_ps": 35.0,
  "initial_temperature_K": 0.0,
  "box": {
    "lengths_angstrom": [
      515.97,
      515.97,
      515.97
    ],
    "orientation": [
      "100",
      "010",
      "001"
    ]
  },
  "electronic_stopping": {
    "included": true,
    "comment": "for all atoms with K.E. > 5 eV; see publication"
  },
  "thermostat": {
    "included": true,
    "comment": "on XY borders, 0 Kelvin; see publication"
  },
  "potential": "P4",
  "code": {
    "name": "MDCASK",
    "version": "1.1"
  },
  "xyz_columns": [
    {
      "name": "element"
    },
    {
      "name": "x",
      "units": "Å"
    },
    {
      "name": "y",
      "units": "Å"
    },
    {
      "name": "z",
      "units": "Å"
    }
  ],
  "comments": "Originally in 150keVT/"
}