{
  "format": "cascadesdb-metadata/2",
  "id": "R129",
  "archive": {
    "name": "129-10keV-W-0.1_hydrostatic_pristine.tar.gz",
    "size_bytes": 3302942232,
    "sha256": "8c3e3d1892a35fbe9c922cd1eeecfe0d872405d7c26cad881f06a1b490080c05"
  },
  "contributor": {
    "name": "Iisa SAUNAMÄKI",
    "affiliation": "Aalto University",
    "country": "Finland",
    "email": "iisa.saunamaki@aalto.fi"
  },
  "acknowledgements": "This project has received funding from the European Union’s Horizon 2020 research and innovation programme under grant agreement No 633053.\nThe views and opinions expressed herein do not necessarily reflect those of the European Commission.\nComputational resources provided by the Aalto Science-IT project are gratefully acknowledged.",
  "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": 101,
  "simulation_time_ps": 20.0,
  "initial_temperature_K": 300.0,
  "box": {
    "lengths_angstrom": [
      316.6897038,
      316.6904861,
      316.6894489
    ],
    "orientation": [
      "100",
      "010",
      "001"
    ]
  },
  "electronic_stopping": {
    "included": true,
    "comment": "For all atoms with K.E. >10 eV"
  },
  "thermostat": {
    "included": true,
    "comment": "After each cascade simulation (20 ps), temperature quenched back to 300K"
  },
  "potential": "P1",
  "code": {
    "name": "PARCAS",
    "version": "5.10"
  },
  "input_files": [
    "md.in-*"
  ],
  "initial_configuration": {
    "comments": "This data set contains every tenth frame from a series of 1000 consecutive cascades beginning from pristine crystal: i.e. frames 1, 10, 20, 30, ... after 0, 9, 19, 29 cascades; the initial frame for each individual cascade is therefore not available."
  },
  "xyz_columns": [
    {
      "name": "element"
    },
    {
      "name": "x",
      "units": "Å"
    },
    {
      "name": "y",
      "units": "Å"
    },
    {
      "name": "z",
      "units": "Å"
    },
    {
      "name": "atom index",
      "description": "Atom index"
    }
  ],
  "comments": "Manuscript in preparation\n\nThis data set contains overlapping cascade simulations with external stress implemented by applying 0.1 % strain hydrostatically from pristine initial conditions.\nThis data set contains every tenth frame from a series of 1000 consecutive cascades beginning from pristine crystal."
}