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

Format: cascadesdb-metadata/2
Record: R13d
Archive: 13d-10keV-W_-2_uniaxial_pristine.tar.gz
Archive size (bytes): 3301348203
Archive SHA-256: 343a9672e7133aa8e1a467dfe246adba382217c1a5bdce843df140433224a318

# Attribution
Contributor: Iisa SAUNAMÄKI
Affiliation: Aalto University
Country: Finland
Email: iisa.saunamaki@aalto.fi
Acknowledgements:
  This project has received funding from the European Union’s Horizon 2020 research and innovation programme under grant agreement No 633053.
  The views and opinions expressed herein do not necessarily reflect those of the European Commission.
  Computational resources provided by the Aalto Science-IT project are gratefully acknowledged.

# Material
Formula: W
Structure: bcc
Lattice lengths a, b, c (Å): 3.1652 3.1652 3.1652
Lattice angles alpha, beta, gamma (deg): 90 90 90
Surface: no
Initially perfect: no

# PKA
PKA atomic number: 74
PKA energy (keV): 10
PKA by recoil: yes

# Simulation set-up
Number of simulations: 101
Simulation time (ps): 20
Initial temperature (K): 300
Box lengths (Å): 310.2525956566 316.5849588901 316.5839220018
Box orientation: 100 010 001
Electronic stopping: yes
Electronic stopping comment: For all atoms with K.E. >10 eV
Thermostat: yes
Thermostat comment: After each cascade simulation (20 ps), temperature quenched back to 300K
Potential: P1
Code: PARCAS
Code version: 5.10
Input files: md.in-*
Initial configuration comments: This data set contains every tenth frame from a series of 1000 consecutive cascades beginning from pristine crystal: i.e. frames 1, 10, 20, 30, ... after 0, 9, 19, 29 cascades; the initial frame for each individual cascade is therefore not available.

# 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:
  Manuscript in preparation

  This data set contains overlapping cascade simulations with external stress implemented by applying -2 % strain uniaxially from pristine initial conditions.
  This data set contains every tenth frame from a series of 1000 consecutive cascades beginning from pristine crystal.