./iterations/neb0_image01_iter5.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_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 {} {0.256440881886 0.483953544477 0.523024989268} N1 1 1
14 {} {0.325427445564 0.599015037561 0.54280281121} Si1 2 1
14 {} {0.141432305585 0.494589025108 0.498877890544} Si2 3 1
14 {} {0.301449047101 0.349020180598 0.527871138529} Si3 4 1
8 {} {0.398103533407 0.618419115227 0.440461050471} O 5 1
1 {} {0.266594839553 0.698472770708 0.556664811316} H1 6 1
1 {} {0.384347002892 0.5797768077 0.64098550906} H2 7 1
1 {} {0.11704951298 0.615141680623 0.496156653354} H3 8 1
1 {} {0.0903530701692 0.437370385861 0.588849209784} H4 9 1
1 {} {0.116914635833 0.441975580907 0.390131061919} H5 10 1
1 {} {0.363716816603 0.328287613178 0.432924924302} H6 11 1
1 {} {0.225515728119 0.268771780489 0.520041255247} H7 12 1
1 {} {0.35106881499 0.331131363391 0.63432290313} H8 13 1
1 {} {0.375069041321 0.640072717793 0.368007412351} H10 14 1
7 {} {0.775579889157 0.470127302635 0.547614271735} N3 15 1
14 {} {0.736393328381 0.452914606153 0.411586659764} Si4 16 1
14 {} {0.878743527228 0.531217189864 0.575244650228} Si5 17 1
14 {} {0.711179466703 0.41949530123 0.658420237828} Si6 18 1
7 {} {0.623314580283 0.427674466761 0.414740120044} N4 19 1
1 {} {0.761045741214 0.555551913311 0.348389026501} H11 20 1
1 {} {0.77718559746 0.353091280195 0.356998841684} H12 21 1
1 {} {0.923593651421 0.553988345095 0.465881454862} H13 22 1
1 {} {0.93698225058 0.455862099884 0.641963101563} H14 23 1
1 {} {0.870046438914 0.638810961694 0.637160001561} H15 24 1
1 {} {0.627843430102 0.485096410057 0.676560105416} H16 25 1
1 {} {0.767767392155 0.430427054031 0.760564289606} H17 26 1
1 {} {0.68692346425 0.299770454718 0.643276339655} H18 27 1
1 {} {0.598403812674 0.356074600426 0.382420110574} H19 28 1
1 {} {0.575948705234 0.486868767754 0.424479743404} 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