./iterations/neb0_image07_iter8.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 neb0_image07
@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 {} {0.292148015879 0.457623944748 0.519727795307} N1 1 1
14 {} {0.360343404154 0.57238979672 0.540897317695} Si1 2 1
14 {} {0.176906666932 0.468280735997 0.495706932828} Si2 3 1
14 {} {0.337188567698 0.322341046451 0.524847194521} Si3 4 1
8 {} {0.432940626938 0.593142236435 0.437353440471} O 5 1
1 {} {0.302317041167 0.67210353067 0.553340722989} H1 6 1
1 {} {0.420043934955 0.553398210693 0.637668730592} H2 7 1
1 {} {0.152730057625 0.588722750404 0.492930607724} H3 8 1
1 {} {0.125819091711 0.410945515796 0.58574017992} H4 9 1
1 {} {0.152634326468 0.415530234607 0.387005893077} H5 10 1
1 {} {0.399313804639 0.301851312645 0.429696282373} H6 11 1
1 {} {0.261190548466 0.242400220492 0.51685685905} H7 12 1
1 {} {0.386722868697 0.304714930378 0.631095782671} H8 13 1
1 {} {0.410554455786 0.613938100867 0.364261533332} H10 14 1
7 {} {0.742443778442 0.494806524476 0.550789251581} N3 15 1
14 {} {0.703027316843 0.477075384223 0.414406157741} Si4 16 1
14 {} {0.845470104679 0.555988383385 0.577905888933} Si5 17 1
14 {} {0.677985517698 0.444226642806 0.661071051595} Si6 18 1
7 {} {0.590930864291 0.451885551627 0.417687158047} N4 19 1
1 {} {0.727795959384 0.580196185823 0.351411122135} H11 20 1
1 {} {0.744203424222 0.377786028319 0.3598862752} H12 21 1
1 {} {0.890264740709 0.57870582567 0.46889374679} H13 22 1
1 {} {0.903954143944 0.48047685222 0.644903754827} H14 23 1
1 {} {0.836781718256 0.663419349596 0.640186030192} H15 24 1
1 {} {0.594588664842 0.509701453595 0.679616657058} H16 25 1
1 {} {0.734436898812 0.455066797914 0.763532662955} H17 26 1
1 {} {0.653597629979 0.324433170658 0.646307953262} H18 27 1
1 {} {0.56540538149 0.380539199614 0.385358307896} H19 28 1
1 {} {0.54269438678 0.511278432958 0.427335268167} 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