modified on 17 March 2011 at 16:44 ••• 1,627 views

I4 1

From NWChem

Revision as of 16:44, 17 March 2011 by Bylaska (Talk | contribs)
(diff) ← Older revision | Latest revision (diff) | Newer revision → (diff)
Jump to: navigation, search
group number                 = 80
group name                   =       I4_1
crystal system               = Tetragonal
setting number               = 1
number of symmetry operators = 8

+x,+y,+z
-x+1/2,-y+1/2,+z+1/2
-y,+x+1/2,+z+1/4
+y+1/2,-x,+z+3/4
+x+1/2,+y+1/2,+z+1/2
-x+1,-y+1,+z+1
-y+1/2,+x+1,+z+3/4
+y+1,-x+1/2,+z+5/4

= operator 1 =
 1.0 0.0 0.0 0.0
 0.0 1.0 0.0 0.0
 0.0 0.0 1.0 0.0

= operator 2 =
 -1.0 0.0 0.0 0.5
 0.0 -1.0 0.0 0.5
 0.0 0.0 1.0 0.5

= operator 3 =
 0.0 -1.0 0.0 0.0
 1.0 0.0 0.0 0.5
 0.0 0.0 1.0 0.25

= operator 4 =
 0.0 1.0 0.0 0.5
 -1.0 0.0 0.0 0.0
 0.0 0.0 1.0 0.75

= operator 5 =
 1.0 0.0 0.0 0.5
 0.0 1.0 0.0 0.5
 0.0 0.0 1.0 0.5

= operator 6 =
 -1.0 0.0 0.0 1.0
 0.0 -1.0 0.0 1.0
 0.0 0.0 1.0 1.0

= operator 7 =
 0.0 -1.0 0.0 0.5
 1.0 0.0 0.0 1.0
 0.0 0.0 1.0 0.75

= operator 8 =
 0.0 1.0 0.0 1.0
 -1.0 0.0 0.0 0.5
 0.0 0.0 1.0 1.25