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

Format: cascadesdb-metadata/2
Record: R018
Archive: 018-T300K_5keV_data.tar.gz
Archive size (bytes): 32852552
Archive SHA-256: 7ed7bf37700fab91d4e7fd1d20abf904b9be1ab149e0e0cc280273dceb9b6351

# 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): 3.167425 3.167425 3.167425
Lattice angles alpha, beta, gamma (deg): 90 90 90
Surface: no
Initially perfect: yes

# PKA
PKA atomic number: 74
PKA energy (keV): 5
PKA by recoil: yes

# Simulation set-up
Number of simulations: 20
Simulation time (ps): 30
Initial temperature (K): 300
Box lengths (Å): 126.697 126.697 126.697
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 18052
  2 18053
  3 18092
  4 18093
  5 18132
  6 18133
  7 19652
  8 19653
  9 19692
  10 19693
  11 19732
  12 19733
  13 21252
  14 21253
  15 21292
  16 21293
  17 21332
  18 21333
  19 22852
  20 22853