calculation (id: 28) for 11 Å Tobermorite via METADISE * CementFF (id:23)

calculation id: 28

added on 2017-08-14 16:09:54.988758 by aslam


type
implementation
system

forcefield
code

description

11 Å tobermorite is relaxed with energy minimisation. The unit cell is replicated 2x1x1 in a, b and c direction respectively.


references
  • none
files

results
type value unit error comment
lattice constant a 6.87 Å 0.0
lattice constant b 7.29 Å 0.0
lattice constant c 23.48 Å 0.0
angle alpha 90.0 ° 0.0
angle beta 88.3 ° 0.0
angle gamma 121.8 ° 0.0