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

Format: cascadesdb-metadata/2
Record: R112
Archive: 112-363K_5keV_133Direction.tar.bz2
Archive size (bytes): 35754895
Archive SHA-256: 4db3b6530d3fb239c7d1278afc656fe81413a17c91b914e4b9727024c67dbafd

# Attribution
Contributor: Huiqiu DENG
Affiliation: Hunan University
Country: China
Email: hqdeng@hnu.edu.cn
Publication DOI: 10.1016/j.jnucmat.2018.01.059
Acknowledgements:
  This work was financially supported by the National MCF Energy R&D Program of China, the National Key R&D Program of China and the National Natural Science Foundation of China .

  Thanks the National Supercomputing Center in Changsha for the computational resources provided.

# 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: yes

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

# Simulation set-up
Number of simulations: 15
Simulation time (ps): 20
Initial temperature (K): 363
Box lengths (Å): 126.608 126.608 126.608
Box orientation: 100 010 001
Electronic stopping: no
Thermostat: yes
Thermostat comment: on borders, 0 Kelvin;
Potential: P16
Code: LAMMPS
Code version: Mar 31, 2017
Input files: lammpsinput.in

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

# Comments
Comments: Contributors: Lixia Liu, Rongyang Qiu, Hiuqiu Deng, Hunan University