./iterations/neb1_max2_image01_iter17.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 {} {0.308190388096 0.444838840213 0.51823217734} N1 1 1
14 {} {0.374279297431 0.561465654457 0.540812757438} Si1 2 1
14 {} {0.19324492244 0.455747761327 0.494065474317} Si2 3 1
14 {} {0.353693407572 0.310166981096 0.523438899515} Si3 4 1
8 {} {0.443186178075 0.590384338193 0.436270102985} O 5 1
1 {} {0.316665786376 0.66062502367 0.554171679568} H1 6 1
1 {} {0.436279789476 0.541478196163 0.635688411481} H2 7 1
1 {} {0.169281711889 0.57640730714 0.491370167974} H3 8 1
1 {} {0.142219954187 0.398606877732 0.584311249395} H4 9 1
1 {} {0.169145247806 0.403148612089 0.38540175735} H5 10 1
1 {} {0.415664255094 0.289525697616 0.428178017722} H6 11 1
1 {} {0.277741660747 0.230104045461 0.51545534977} H7 12 1
1 {} {0.403386315751 0.292413675698 0.629721540333} H8 13 1
1 {} {0.424056851171 0.603249662311 0.360878674114} H10 14 1
7 {} {0.72748556744 0.506142784508 0.552017078082} N3 15 1
14 {} {0.689937854316 0.487352135695 0.415470448679} Si4 16 1
14 {} {0.830349370283 0.567595060003 0.579458723059} Si5 17 1
14 {} {0.662750253512 0.455541894952 0.662328995979} Si6 18 1
7 {} {0.578591358665 0.458751443308 0.419210663144} N4 19 1
1 {} {0.712539873813 0.591235967053 0.352893704192} H11 20 1
1 {} {0.731175882245 0.388560435333 0.360548292058} H12 21 1
1 {} {0.874885957668 0.590280853682 0.470284134507} H13 22 1
1 {} {0.888700331514 0.492040134747 0.646350965855} H14 23 1
1 {} {0.821415871208 0.67495753085 0.641640075664} H15 24 1
1 {} {0.579595327552 0.521070361262 0.681050421112} H16 25 1
1 {} {0.719027414805 0.466504143195 0.764927402891} H17 26 1
1 {} {0.638148726928 0.335861375361 0.647799676247} H18 27 1
1 {} {0.55165071057 0.389158582769 0.385697062641} H19 28 1
1 {} {0.531143696956 0.519752953395 0.428746644044} 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