calculation (id: 30) for 14 Å tobermorite via Material Studio - Discover * INTERFACE Force Field (id:15)

calculation id: 30

added on 2017-08-15 09:48:22.670797 by ratanpoly


type
implementation
system

forcefield
code

description

Reproduction of lattice parameters using IFF


references
files

results
type value unit error comment
lattice constant a 6.77 Å 0.06 PCFF, COMPASS
lattice constant b 7.35 Å 0.1 PCFF, COMPASS
lattice constant c 27.85 Å 0.04 PCFF, COMPASS
angle alpha 90.0 ° 0.0 PCFF, COMPASS
angle beta 90.0 ° 0.0 PCFF, COMPASS
angle gamma 122.55 ° 0.05 PCFF, COMPASS
density 2.23 g/cm3 0.26 PCFF, COMPASS