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

Format: cascadesdb-metadata/2
Record: R028
Archive: 028-T1025K_100keV_data.tar.gz
Archive size (bytes): 862938568
Archive SHA-256: 00cdb3a302281f3dd7e3ab7659b28df87e3cebe77b308cd7198f5d29aa6e6baa

# 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): 3.183583 3.183583 3.183583
Lattice angles alpha, beta, gamma (deg): 90 90 90
Surface: no
Initially perfect: yes

# PKA
PKA atomic number: 74
PKA energy (keV): 100
PKA by recoil: yes

# Simulation set-up
Number of simulations: 20
Simulation time (ps): 30
Initial temperature (K): 1025
Box lengths (Å): 382.03 382.03 382.03
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 739343
  2 739344
  3 739345
  4 739346
  5 739463
  6 739464
  7 739465
  8 739466
  9 739583
  10 739584
  11 739585
  12 739586
  13 739703
  14 739704
  15 739705
  16 739706
  17 739823
  18 739824
  19 739825
  20 739826