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

Format: cascadesdb-metadata/2
Record: R016
Archive: 016-T300K_2keV_data.tar.gz
Archive size (bytes): 14578496
Archive SHA-256: 39b310968f310fec5f82995ae763d6674e548473b8a29d952b279d6bf47b7dfa

# 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): 3.16739 3.16739 3.16739
Lattice angles alpha, beta, gamma (deg): 90 90 90
Surface: no
Initially perfect: yes

# PKA
PKA atomic number: 74
PKA energy (keV): 2
PKA by recoil: yes

# Simulation set-up
Number of simulations: 20
Simulation time (ps): 30
Initial temperature (K): 300
Box lengths (Å): 95.0218 95.0218 95.0218
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 7449
  2 7479
  3 7509
  4 8349
  5 8379
  6 8409
  7 9249
  8 9279
  9 9309
  10 10149
  11 10179
  12 10209
  13 11049
  14 11079
  15 11109
  16 11949
  17 11979
  18 12009
  19 12849
  20 12879