./iterations/neb1_max1_image01_iter3.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_max1_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 {} {0.25354203481 0.486284712015 0.523198009516} N1 1 1
14 {} {0.32242009855 0.601229722134 0.543228291326} Si1 2 1
14 {} {0.138516303423 0.496922603659 0.499014690171} Si2 3 1
14 {} {0.298457268 0.351256315473 0.528155384773} Si3 4 1
8 {} {0.395278837318 0.620514212095 0.440626057301} O 5 1
1 {} {0.26360522812 0.700599040291 0.556981063845} H1 6 1
1 {} {0.381290308677 0.582017105773 0.641219520189} H2 7 1
1 {} {0.114070000847 0.617428435417 0.496374690222} H3 8 1
1 {} {0.0875976028555 0.439564203129 0.589062493557} H4 9 1
1 {} {0.113888492136 0.444246763111 0.390352432731} H5 10 1
1 {} {0.360706339789 0.33047686559 0.433176264089} H6 11 1
1 {} {0.22252878522 0.271050200861 0.520406178853} H7 12 1
1 {} {0.348059909023 0.333384564136 0.634577275485} H8 13 1
1 {} {0.372104483576 0.642294524619 0.368198955188} H10 14 1
7 {} {0.778282105414 0.468128983719 0.547400319175} N3 15 1
14 {} {0.739128572311 0.450776253828 0.411290564077} Si4 16 1
14 {} {0.881386922456 0.529190753746 0.575000162231} Si5 17 1
14 {} {0.713969613888 0.417398994441 0.65815445816} Si6 18 1
7 {} {0.626165652186 0.425576304821 0.414475003029} N4 19 1
1 {} {0.763880837816 0.553486385577 0.348104884056} H11 20 1
1 {} {0.779893793888 0.350993458107 0.356730583866} H12 21 1
1 {} {0.926407686109 0.551777041904 0.4657809929} H13 22 1
1 {} {0.939449240356 0.453646564405 0.641940776193} H14 23 1
1 {} {0.872827345269 0.636823662619 0.636888222291} H15 24 1
1 {} {0.630640994774 0.482999031349 0.676264745568} H16 25 1
1 {} {0.7706270501 0.428344257965 0.760323940817} H17 26 1
1 {} {0.689801656439 0.297615481859 0.643048918467} H18 27 1
1 {} {0.601070390224 0.354023911345 0.382128476263} H19 28 1
1 {} {0.578836397697 0.484917992167 0.424317223014} 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