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calculation (id: 24) for 11 Å Tobermorite via GULP * CLAYFF (id:18)
calculation id: 24
added on 2016-08-09 20:40:25.529337 by
lt15
type
Molecular dynamics
implementation
GULP * CLAYFF (id:18)
system
11 Å Tobermorite
forcefield
CLAYFF
code
GULP
description
references
none
files
none
results
type
value
unit
error
comment
lattice constant a
6.77
Å
0.006
lattice constant b
7.33
Å
-0.01
lattice constant c
24.51
Å
0.08
angle alpha
91.13
°
0.01
angle beta
89.98
°
-0.0002
angle gamma
123.05
°
-0.004