./iterations/neb0_image08_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 neb0_image08
@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 {} {0.298254605774 0.452113201341 0.519308898872} N1 1 1
14 {} {0.365040050592 0.568183138726 0.541504243536} Si1 2 1
14 {} {0.183324791555 0.463245921219 0.494943505672} Si2 3 1
14 {} {0.343773268578 0.317384744378 0.524255753295} Si3 4 1
8 {} {0.435197716055 0.594418203007 0.437302973727} O 5 1
1 {} {0.307781259326 0.66801065906 0.55385597225} H1 6 1
1 {} {0.426652232475 0.54856610582 0.636995265709} H2 7 1
1 {} {0.159404419041 0.58390018629 0.492231032337} H3 8 1
1 {} {0.132393223959 0.406082343391 0.585130004447} H4 9 1
1 {} {0.159274923132 0.410525635277 0.386356295697} H5 10 1
1 {} {0.405777060923 0.296829092014 0.429021410286} H6 11 1
1 {} {0.26778582912 0.237485919119 0.516374764676} H7 12 1
1 {} {0.393407692877 0.299785610289 0.63056430763} H8 13 1
1 {} {0.41542405822 0.610193421102 0.362153627333} H10 14 1
7 {} {0.736536553248 0.49942387888 0.551248899198} N3 15 1
14 {} {0.69848977185 0.480904454749 0.414788135489} Si4 16 1
14 {} {0.839484902642 0.560686555273 0.57852536783} Si5 17 1
14 {} {0.67190479639 0.448746090399 0.661544843016} Si6 18 1
7 {} {0.586922919257 0.453644866759 0.41823635308} N4 19 1
1 {} {0.721775649184 0.584550789431 0.352110508545} H11 20 1
1 {} {0.739528887779 0.381836601381 0.359850292329} H12 21 1
1 {} {0.884098573456 0.58338614565 0.469450103016} H13 22 1
1 {} {0.897824865285 0.485141850631 0.645394905918} H14 23 1
1 {} {0.830683260673 0.667961125639 0.640791578327} H15 24 1
1 {} {0.588666009762 0.514147149967 0.68025795199} H16 25 1
1 {} {0.728196244102 0.459605378652 0.764068060301} H17 26 1
1 {} {0.64742473405 0.329051216545 0.647033256899} H18 27 1
1 {} {0.560368513264 0.383170843706 0.385330919647} H19 28 1
1 {} {0.539037141775 0.513987207002 0.427791320634} 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