calculation (id: 27) for 11 Å Tobermorite via Material Studio - Discover * INTERFACE Force Field (id:15)

calculation id: 27

added on 2017-08-14 12:51:36.350007 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 6.85 Å 0.16 PCFF, COMPASS
lattice constant b 7.37 Å 0.01 PCFF, COMPASS
lattice constant c 22.57 Å 0.04 PCFF, COMPASS
angle alpha 90.0 ° 0.0 PCFF, COMPASS
angle beta 90.0 ° 0.0 PCFF, COMPASS
angle gamma 122.5 ° 0.06 PCFF, COMPASS
density 2.4 g/cm3 0.06 PCFF, COMPASS