calculation (id: 29) for Tricalcium silicate (Monoclinic crystal system) via DL_POLY * CementFF (id:17)

calculation id: 29

added on 2017-08-14 17:26:51.328009 by aslam


type
implementation
system

forcefield
code

description

Tricalcium silicate (C3S) bulk cell relaxation


references
  • none
files

results
type value unit error comment
lattice constant a 12.43 Å 0.62
lattice constant b 7.19 Å 0.36
lattice constant c 9.57 Å 0.48
angle alpha 89.7 ° 10.0
angle beta 115.6 ° 10.0
angle gamma 90.0 ° 10.0
density 2.98 g/cm3 0.0