{
  "format": "cascadesdb-metadata/2",
  "id": "R06d",
  "archive": {
    "name": "06d-fe_AM04_100k_bx120_80kev_test1_rnd_80kev100k.tar.gz",
    "size_bytes": 295475689,
    "sha256": "de2b0ecaa00209e9f38ae4ca81ec032f76bcbed45c3b9a10c6345634b4b78d5e"
  },
  "contributor": {
    "name": "Christophe DOMAIN",
    "affiliation": "EDF R&D Lab Les Renardières",
    "country": "France",
    "email": "christophe.domain@edf.fr"
  },
  "publication_doi": "10.1088/1361-648X/aadb4e",
  "acknowledgements": "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.\nThis work is part of the European project SOTERIA (661913).\nThe views and opinions expressed herein do not necessarily reflect those of the European Commission.",
  "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": false,
  "initially_perfect": true,
  "pka": {
    "atomic_number": 26,
    "energy_keV": 80.0,
    "recoil": true
  },
  "number_of_simulations": 11,
  "simulation_time_ps": 56.425,
  "initial_temperature_K": 100.0,
  "box": {
    "lengths_angstrom": [
      342.636,
      342.636,
      342.636
    ],
    "orientation": [
      "100",
      "010",
      "001"
    ]
  },
  "electronic_stopping": {
    "included": false
  },
  "thermostat": {
    "included": false,
    "comment": "NVE"
  },
  "potential": "P7",
  "code": {
    "name": "DYMOKA",
    "version": "16.10"
  },
  "xyz_columns": [
    {
      "name": "element"
    },
    {
      "name": "x",
      "units": "Å"
    },
    {
      "name": "y",
      "units": "Å"
    },
    {
      "name": "z",
      "units": "Å"
    }
  ],
  "comments": "PKA direction 1 3 5\nthermalization initial conditions: 100 101 102 105 108 109 112 114 115 116 117"
}