./iterations/neb1_max2_image01_iter64.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_max2_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 {} {0.196733347278 0.503388660502 0.565949141736} N1 1 1
14 {} {0.0921902337823 0.797242674507 0.675068083022} Si1 2 1
14 {} {0.0751623147847 0.502992372907 0.492496281783} Si2 3 1
14 {} {0.280851579918 0.350614894228 0.552835888263} Si3 4 1
8 {} {-0.0257779013994 1.42993853756 0.29076898964} O 5 1
1 {} {-0.0187430377778 0.794061171497 0.840743582878} H1 6 1
1 {} {0.273866379861 0.629467818994 0.535114287497} H2 7 1
1 {} {0.0973961325886 0.626600905505 0.485854563424} H3 8 1
1 {} {0.0325947743557 0.444453952434 0.604008941762} H4 9 1
1 {} {0.0774901063201 0.436318927328 0.354359564146} H5 10 1
1 {} {0.32520718021 0.331001873799 0.415186858382} H6 11 1
1 {} {0.189066262859 0.255498733445 0.533083924205} H7 12 1
1 {} {0.337346799523 0.341086429867 0.644805611576} H8 13 1
1 {} {0.045010552818 0.802260190661 0.343591437282} H10 14 1
7 {} {0.847494977744 0.43301329056 0.527890743987} N3 15 1
14 {} {0.92150254598 0.270606176085 0.376936026138} Si4 16 1
14 {} {0.937188325507 0.537202088437 0.587214951272} Si5 17 1
14 {} {0.776347615974 0.394455167353 0.641119972144} Si6 18 1
7 {} {0.849404367001 0.05375073687 0.421106874847} N4 19 1
1 {} {0.816462562382 0.504888055985 0.353063761605} H11 20 1
1 {} {1.0736272165 0.264330697497 0.270987598474} H12 21 1
1 {} {0.953571772384 0.551009551292 0.459212733206} H13 22 1
1 {} {0.987741663974 0.436016888089 0.653301997738} H14 23 1
1 {} {0.903053895961 0.64772988005 0.654343926609} H15 24 1
1 {} {0.681801174658 0.46623562757 0.680205895445} H16 25 1
1 {} {0.789888363487 0.40951796341 0.752734311843} H17 26 1
1 {} {0.711340873467 0.270559510304 0.651880655941} H18 27 1
1 {} {0.828500236121 0.100972013621 0.295596270947} H19 28 1
1 {} {0.908115313811 0.217753069352 0.446955994852} 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