{
  "format": "cascadesdb-metadata/2",
  "id": "R125",
  "archive": {
    "name": "125-363K_80keV_235Direction.tar.bz2",
    "size_bytes": 509989175,
    "sha256": "87e92dbbf4f21eaa704dc85d280972f0ac7489f2e2e668a386a28593a12e2c83"
  },
  "contributor": {
    "name": "Huiqiu DENG",
    "affiliation": "Hunan University",
    "country": "China",
    "email": "hqdeng@hnu.edu.cn"
  },
  "publication_doi": "10.1016/j.jnucmat.2018.01.059",
  "acknowledgements": "This work was financially supported by the National MCF Energy R&D Program of China, the National Key R&D Program of China and the National Natural Science Foundation of China .\n\nThanks the National Supercomputing Center in Changsha for the computational resources provided.",
  "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": true,
  "pka": {
    "atomic_number": 74,
    "energy_keV": 80.0,
    "recoil": true
  },
  "number_of_simulations": 14,
  "simulation_time_ps": 60.0,
  "initial_temperature_K": 363.0,
  "box": {
    "lengths_angstrom": [
      379.824,
      379.824,
      379.824
    ],
    "orientation": [
      "100",
      "010",
      "001"
    ]
  },
  "electronic_stopping": {
    "included": false
  },
  "thermostat": {
    "included": true,
    "comment": "on borders, 0 Kelvin;"
  },
  "potential": "P16",
  "code": {
    "name": "LAMMPS",
    "version": "Mar 31, 2017"
  },
  "input_files": [
    "lammpsinput.in"
  ],
  "xyz_columns": [
    {
      "name": "element"
    },
    {
      "name": "x",
      "units": "Å"
    },
    {
      "name": "y",
      "units": "Å"
    },
    {
      "name": "z",
      "units": "Å"
    }
  ],
  "comments": "Contributors: Lixia Liu, Rongyang Qiu, Hiuqiu Deng, Hunan University"
}