./iterations/neb0_image02_iter2.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_image02
@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 {} {0.262420017612 0.479633656342 0.522357880834} N1 1 1
14 {} {0.331085146859 0.594516810514 0.542956038124} Si1 2 1
14 {} {0.147238557594 0.490182084919 0.498323136685} Si2 3 1
14 {} {0.307421007371 0.344450419708 0.527421675713} Si3 4 1
8 {} {0.404076954414 0.614166743271 0.439776684033} O 5 1
1 {} {0.272601712309 0.694105726121 0.5559702825} H1 6 1
1 {} {0.390348779842 0.575379994705 0.640433126381} H2 7 1
1 {} {0.122992119 0.610746943543 0.495644806222} H3 8 1
1 {} {0.0960842690869 0.432908746276 0.588487691582} H4 9 1
1 {} {0.12289881175 0.437560457699 0.389593282997} H5 10 1
1 {} {0.369657685341 0.323933459993 0.432376966806} H6 11 1
1 {} {0.231414478927 0.264348822605 0.519436029854} H7 12 1
1 {} {0.357033062276 0.326732053881 0.633817072909} H8 13 1
1 {} {0.381019266196 0.635725509668 0.367278017524} H10 14 1
7 {} {0.770129505862 0.474202612857 0.548279595019} N3 15 1
14 {} {0.730611569716 0.456794015396 0.411966208469} Si4 16 1
14 {} {0.873281758333 0.535437074259 0.575470679772} Si5 17 1
14 {} {0.705624109957 0.423662365943 0.658775809471} Si6 18 1
7 {} {0.618117220557 0.431699077794 0.415243092054} N4 19 1
1 {} {0.755507719862 0.559746062424 0.348866909786} H11 20 1
1 {} {0.77176258732 0.357178505292 0.357489930875} H12 21 1
1 {} {0.918015293457 0.558132748376 0.466373600223} H13 22 1
1 {} {0.931714233807 0.459883743418 0.642494951103} H14 23 1
1 {} {0.864494365157 0.642936340495 0.63771729775} H15 24 1
1 {} {0.622271197971 0.489219042374 0.677121404224} H16 25 1
1 {} {0.76223381232 0.434547520238 0.761109830363} H17 26 1
1 {} {0.681328742435 0.303827630558 0.643756740843} H18 27 1
1 {} {0.592959927219 0.360135519068 0.382900325855} H19 28 1
1 {} {0.570090037953 0.491174660158 0.424981502435} 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