calculation (id: 21) for 14 Å tobermorite via GULP * CLAYFF (id:18)

calculation id: 21

added on 2016-08-09 20:25:42.433384 by lt15


type
implementation
system

forcefield
code

description

references
  • none
files
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results
type value unit error comment
lattice constant a 6.87 Å 0.02
lattice constant b 7.37 Å -0.007
lattice constant c 28.55 Å 0.02
angle alpha 89.25 ° -0.008
angle beta 90.95 ° 0.01
angle gamma 122.69 ° -0.005