./iterations/neb0_image04_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 neb0_image04
@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 {} {0.274231184125 0.470837661469 0.521345916123} N1 1 1
14 {} {0.342992725183 0.585788365218 0.541742087925} Si1 2 1
14 {} {0.159102107181 0.48143155968 0.497275639704} Si2 3 1
14 {} {0.319248098565 0.33573928599 0.526341466223} Si3 4 1
8 {} {0.415967674624 0.60530987471 0.438784894906} O 5 1
1 {} {0.284424803986 0.685323934172 0.554960329172} H1 6 1
1 {} {0.4021753521 0.566604992439 0.639383077247} H2 7 1
1 {} {0.134829116958 0.601964941517 0.494577040423} H3 8 1
1 {} {0.107928437778 0.424155430172 0.587400897064} H4 9 1
1 {} {0.134730668115 0.428784965421 0.388547749255} H5 10 1
1 {} {0.381495324652 0.315146109581 0.431325361811} H6 11 1
1 {} {0.243271471044 0.2555899018 0.51840536356} H7 12 1
1 {} {0.368862961085 0.31795807657 0.632748537447} H8 13 1
1 {} {0.392851900986 0.626942843818 0.366270016564} H10 14 1
7 {} {0.759063598077 0.482392292435 0.549219338763} N3 15 1
14 {} {0.719633429629 0.465035610787 0.412967025039} Si4 16 1
14 {} {0.862243839672 0.543624528743 0.576480296646} Si5 17 1
14 {} {0.694571767708 0.431824800275 0.659794866453} Si6 18 1
7 {} {0.606880820242 0.439986769418 0.4162354171} N4 19 1
1 {} {0.74445776358 0.567893138662 0.349867789867} H11 20 1
1 {} {0.760688250005 0.365375820332 0.358474924345} H12 21 1
1 {} {0.906968475203 0.566318682527 0.46736133802} H13 22 1
1 {} {0.920644152218 0.468082043019 0.643456256253} H14 23 1
1 {} {0.853445061402 0.651098027398 0.638692172436} H15 24 1
1 {} {0.611229248835 0.49739765107 0.678091316736} H16 25 1
1 {} {0.751174268212 0.442725841956 0.762073159818} H17 26 1
1 {} {0.670293210641 0.312031720324 0.644750095344} H18 27 1
1 {} {0.581888217631 0.368336456607 0.383893894873} H19 28 1
1 {} {0.559140021115 0.49926702194 0.425954299353} 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