# CascadesDB metadata (cascadesdb-metadata/2). Lines starting with # are ignored.

Format: cascadesdb-metadata/2
Record: R00a
Archive: 00a-fpos-100.tar.bz2
Archive size (bytes): 560419302
Archive SHA-256: f0ef39b43119a8538121841a118f153cb10536d9ef7e125d9efdb06f6b01c55c

# Attribution
Contributor: Andrea SAND
Affiliation: Department of Physics, University of Helsinki
Country: Finland
Email: andrea.sand@helsinki.fi
Publication DOI: 10.1038/s41467-018-03415-5
Acknowledgements:
  This 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.

  The views and opinions expressed herein do not necessarily reflect those of the European Commission.

  Grants for computer time from the Centre for Scientific Computing in Espoo, Finland, are gratefully acknowledged.

# Material
Formula: Fe
Structure: bcc
Lattice lengths a, b, c (Å): 2.8553 2.8553 2.8553
Lattice angles alpha, beta, gamma (deg): 90 90 90
Surface: no
Initially perfect: yes

# PKA
PKA atomic number: 26
PKA energy (keV): 100
PKA by recoil: yes

# Simulation set-up
Number of simulations: 4
Simulation time (ps): 40
Initial temperature (K): 0
Box lengths (Å): 542.507 542.507 542.507
Box orientation: 100 010 001
Electronic stopping: yes
Electronic stopping comment: for all atoms with K.E. >10 eV; see publication
Thermostat: yes
Thermostat comment: on borders, 0 Kelvin; see publication
Potential: P2
Code: PARCAS
Code version: 4.0

# XYZ columns (one line per column, in order: name | units | description)
Column: element
Column: x | Å
Column: y | Å
Column: z | Å

# Comments
Comments: This data set is provided as part of the IAEA Challenge: "Modelling Damage in a Fusion Reactor", April 2018 – June 2018. See https://challenge.iaea.org/ for more details.