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

Format: cascadesdb-metadata/2
Record: R00e
Archive: 00e-T300K_30keV_data.tar.gz
Archive size (bytes): 130457788
Archive SHA-256: 26c64ba43a5f597a88de2abf154175a17bd573856b5a9e0eb4034c7f483feea6

# Attribution
Contributor: Wahyu SETYAWAN
Affiliation: Pacific Northwest National Laboratory (PNNL)
Country: United States
Email: wahyu.setyawan@pnnl.gov
Publication DOI: 10.1016/j.jnucmat.2014.12.056
Acknowledgements: This research has been partially supported by the U.S. Department of Energy, Office of Science, Office of Fusion Energy Sciences (#DE-AC06-76RL0-1830), and partially supported by the U.S. Department of Energy, Office of Science, Office of Fusion Energy Sciences and Office of Advanced Scientific Computing Research through the Scientific Discovery through Advanced Computing (SciDAC) Project on Plasma-Surface Interactions, under Award No. DE-SC0008875. Computations were performed on Olympus cluster at Pacific Northwest National Laboratory (Fusion account).

# Material
Formula: W
Structure: bcc
Lattice lengths a, b, c (Å): 3.16747 3.16747 3.16747
Lattice angles alpha, beta, gamma (deg): 90 90 90
Surface: no
Initially perfect: yes

# PKA
PKA atomic number: 74
PKA energy (keV): 30
PKA by recoil: yes

# Simulation set-up
Number of simulations: 20
Simulation time (ps): 30
Initial temperature (K): 300
Box lengths (Å): 202.718 202.718 202.718
Box orientation: 100 010 001
Electronic stopping: no
Thermostat: yes
Thermostat comment: Initial thermalization: NPT 30 ps Cascade: NVE for the first 10 ps, followed by NVT (whole system); see publication
Potential: P3
Code: LAMMPS
Code version: 5Mar12
Input files: therm.in cascade.in

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

# Comments
Comments:
  <PKA id list>
  run PKA_id
  1 66577
  2 66578
  3 66579
  4 66641
  5 66642
  6 66643
  7 66705
  8 66706
  9 66707
  10 66769
  11 66770
  12 66771
  13 66833
  14 66834
  15 66835
  16 66897
  17 66898
  18 66899
  19 70673
  20 70674