./iterations/neb1_max2_image01_iter52.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 {} {0.31455836071 0.444065725481 0.514202828011} N1 1 1
14 {} {0.374490710439 0.557197157046 0.553984032757} Si1 2 1
14 {} {0.199004277315 0.454420056039 0.494511206614} Si2 3 1
14 {} {0.357895457074 0.309045522 0.523995789881} Si3 4 1
8 {} {0.425614233057 0.598052915636 0.44287425514} O 5 1
1 {} {0.329249302036 0.650675332626 0.5457744514} H1 6 1
1 {} {0.439266762495 0.539504875266 0.631888867867} H2 7 1
1 {} {0.17310037652 0.57310618982 0.491034546974} H3 8 1
1 {} {0.145900897035 0.395580445347 0.584123565541} H4 9 1
1 {} {0.172996298277 0.400387078099 0.38502154308} H5 10 1
1 {} {0.419127424983 0.286803242447 0.427978098953} H6 11 1
1 {} {0.281435083029 0.227403099647 0.514922304723} H7 12 1
1 {} {0.406867893792 0.289271980316 0.628860304101} H8 13 1
1 {} {0.431672478453 0.601302521192 0.355763748804} H10 14 1
7 {} {0.72199357393 0.508935879367 0.550422805922} N3 15 1
14 {} {0.686494252088 0.488188978114 0.415262390467} Si4 16 1
14 {} {0.824371714345 0.569008555452 0.578599711887} Si5 17 1
14 {} {0.660881976866 0.45890466221 0.661523828158} Si6 18 1
7 {} {0.585690260157 0.45469181377 0.418085414393} N4 19 1
1 {} {0.708168204526 0.592629681942 0.354462706082} H11 20 1
1 {} {0.723699880571 0.395729667201 0.363335856011} H12 21 1
1 {} {0.871390654952 0.592991690105 0.470775416379} H13 22 1
1 {} {0.885362682249 0.494742908189 0.646804370663} H14 23 1
1 {} {0.818105649571 0.677744493575 0.641969942046} H15 24 1
1 {} {0.575924523208 0.523438796417 0.681668502173} H16 25 1
1 {} {0.715051515602 0.469107827338 0.765730624524} H17 26 1
1 {} {0.63421117427 0.338416461117 0.648255831223} H18 27 1
1 {} {0.547000150905 0.398616183829 0.388842446148} H19 28 1
1 {} {0.534908141819 0.513004593005 0.425745250856} 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