{
  "format": "cascadesdb-metadata/2",
  "id": "R0e1",
  "archive": {
    "name": "0e1-ATZN-void-10-59-45.tar.bz2",
    "size_bytes": 1280483740,
    "sha256": "abec17a0f98f9e139dead6e453d00c2ee565cdd03e488e64338e8e4e5d9fab30"
  },
  "contributor": {
    "name": "Aslak FELLMAN",
    "affiliation": "Department of Physics, University of Helsinki",
    "country": "Finland",
    "email": "aslak.fellman@helsinki.fi"
  },
  "publication_doi": "10.1088/1361-648x/ab2ea4",
  "acknowledgements": "This work has been carried out within the framework of the EURO-fusion Consortium and has received funding from the Euratom research and training programme 2014 – 2018 under grant agreement No. 633053.The views and opinions expressed herein do not necessarily reflect those of the European Commission. AES acknowledges support from the Academy of Finland through project No. 311472. We acknowledge grants of computer capacity from the IT Centre for Science in Finland, CSC and the Finnish Grid and Cloud Infrastructure (persistent identifier urn:nbn:fi:research-infras-2016072533)",
  "material": {
    "formula": "W",
    "structure": "bcc",
    "lattice": {
      "a_angstrom": 3.1652,
      "b_angstrom": 3.1652,
      "c_angstrom": 3.1652,
      "alpha_deg": 90.0,
      "beta_deg": 90.0,
      "gamma_deg": 90.0
    }
  },
  "has_surface": false,
  "initially_perfect": false,
  "pka": {
    "atomic_number": 74,
    "energy_keV": 10.0,
    "recoil": true
  },
  "number_of_simulations": 200,
  "simulation_time_ps": 50.0,
  "initial_temperature_K": 300.0,
  "box": {
    "lengths_angstrom": [
      170.951703,
      170.952231,
      170.951716
    ],
    "orientation": [
      "100",
      "010",
      "001"
    ]
  },
  "electronic_stopping": {
    "included": true,
    "comment": "for all atoms with K.E. >10 eV"
  },
  "thermostat": {
    "included": true,
    "comment": "On the border atoms"
  },
  "potential": "P15",
  "code": {
    "name": "PARCAS",
    "version": "V5.02b"
  },
  "input_files": [
    "md.in-*"
  ],
  "initial_configuration": {
    "file": "W-10-void-59-300.xyz",
    "comments": "Initial defect: void consisting of 59 vacancies. PKA chosen 45 Å from cell center."
  },
  "xyz_columns": [
    {
      "name": "element"
    },
    {
      "name": "x",
      "units": "Å"
    },
    {
      "name": "y",
      "units": "Å"
    },
    {
      "name": "z",
      "units": "Å"
    },
    {
      "name": "atom identifier",
      "description": "Atom identifier: integer identifying the atom type."
    },
    {
      "name": "atom index",
      "description": "Atom index"
    },
    {
      "name": "PE",
      "units": "eV",
      "description": "Atom potential energy"
    },
    {
      "name": "KE",
      "units": "eV",
      "description": "Atom kinetic energy"
    }
  ],
  "comments": "Collision cascade simulations with systems containing vacancy type defects in tungsten"
}