./iterations/neb1_max2_image01_iter90.sci output for 41: 3.3A-->1.3A (Job 121) O-H...N hydrogen bond by TSA-OH, TSA-NH2 (TSS)
Status:
finished
#MD System 2.0
@Title neb1_max2_image01
@Columns AsymmetricAtom
AtomicNumber int 0
Connections string {{}}
Fractional double {{0.0 0.0 0.0}}
Name string {{}}
Site int 1
WyckoffPosition int -1
@end
@data
7 {} {-0.922445297023 0.980944231437 0.641571731879} N1 1 1
14 {} {-3.91269244961 3.31336392975 3.7705126105} Si1 2 1
14 {} {-0.747196432222 1.06081812682 0.491480460182} Si2 3 1
14 {} {-0.565303240622 1.12014081834 0.836386640598} Si3 4 1
8 {} {-8.85278847081 13.4395820876 -0.610012292544} O 5 1
1 {} {-2.90785406363 1.62496044519 3.3047215982} H1 6 1
1 {} {-1.49188748613 1.65541432712 -0.82356989449} H2 7 1
1 {} {-0.657514696643 1.13470759264 0.39847204584} H3 8 1
1 {} {-1.15692035903 0.895899618911 0.812736424301} H4 9 1
1 {} {-0.88569127717 0.805317847316 0.0588554836335} H5 10 1
1 {} {-0.725125322809 0.744105723306 0.33872362299} H6 11 1
1 {} {-0.701093978555 0.551156956402 0.737248955005} H7 12 1
1 {} {-0.326826224275 0.757805468089 0.833160771316} H8 13 1
1 {} {-4.00205620833 3.31649572873 -0.4637077647} H10 14 1
7 {} {1.96031893182 -0.34393559676 -0.218446946865} N3 15 1
14 {} {4.18970913345 -1.98832261117 -0.183046000816} Si4 16 1
14 {} {1.79611828684 0.11687442379 0.585342589456} Si5 17 1
14 {} {2.02734939622 -0.239464588198 0.330854681854} Si6 18 1
7 {} {5.47425518516 -5.58393475982 0.435125413405} N4 19 1
1 {} {1.82943563336 -0.80145063929 0.634889745507} H11 20 1
1 {} {4.66704587394 -0.684523781099 -0.535093250303} H12 21 1
1 {} {1.78258567368 0.183522056897 0.369791320513} H13 22 1
1 {} {2.02995126723 -0.0932391783254 0.751892538059} H14 23 1
1 {} {1.81883038258 0.351964573336 0.778839296655} H15 24 1
1 {} {1.88600201358 -0.219229802615 0.688617954959} H16 25 1
1 {} {1.49612067 -0.185872861828 0.739559161691} H17 26 1
1 {} {1.45726678322 -0.340067327998 0.736571270619} H18 27 1
1 {} {3.85139911961 -2.98915136145 -0.649563321021} H19 28 1
1 {} {6.55429207427 -4.79311678587 0.314497204781} H20 29 1
@end
@Columns Cell
Constraints string {a b c A B G}
Origin int {{0 0 0}}
Parameters double {{10.0 10.0 10.0 90.0 90.0 90.0}}
PrimitiveData double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
RotationMatrix double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
SpaceGroup string P1
SpaceGroupNumber int 1
ToCartesians double {{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}}
ToFractionals double {{{0.10000000000000001 0.0 0.0} {0.0 0.10000000000000001 0.0} {0.0 0.0 0.10000000000000001}}}
@end
@data
{a b c A B G} {0 0 0} {15 12 12 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{15 0 0} {0 12 0} {0 0 12}} {{0.0666666666667 0 0} {0 0.0833333333333 0} {0 0 0.0833333333333}}
@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
@end
@data
27 18 0 0
2 0 0 0
15 14 0 0
10 3 0 0
6 1 0 0
26 17 0 0
7 2 0 0
8 2 0 0
21 16 0 0
28 18 0 0
9 2 0 0
20 15 0 0
19 15 0 0
1 0 0 0
4 1 0 0
5 1 0 0
25 17 0 0
18 15 0 0
13 4 0 0
3 0 0 0
16 14 0 0
17 14 0 0
12 3 0 0
24 17 0 0
23 16 0 0
11 3 0 0
22 16 0 0
@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
@end
@data
0 27 18 {0 0 0} 0
1 0 2 {0 0 0} 0
2 14 15 {0 0 0} 0
3 3 10 {0 0 0} 0
4 1 6 {0 0 0} 0
5 26 17 {0 0 0} 0
6 7 2 {0 0 0} 0
7 8 2 {0 0 0} 0
8 16 21 {0 0 0} 0
9 28 18 {0 0 0} 0
10 9 2 {0 0 0} 0
11 15 20 {0 0 0} 0
12 15 19 {0 0 0} 0
13 0 1 {0 0 0} 0
14 4 1 {0 0 0} 0
15 1 5 {0 0 0} 0
16 17 25 {0 0 0} 0
17 15 18 {0 0 0} 0
18 4 13 {0 0 0} 0
19 3 0 {0 0 0} 0
20 16 14 {0 0 0} 0
21 14 17 {0 0 0} 0
22 3 12 {0 0 0} 0
23 17 24 {0 0 0} 0
24 16 23 {0 0 0} 0
25 11 3 {0 0 0} 0
26 22 16 {0 0 0} 0
@end
@Columns Subset
Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
IltJ int 0
Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end