./iterations/neb0_image09_iter6.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_image09
@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 {} {0.304632929829 0.448549186349 0.518435974013} N1 1 1
14 {} {0.371237615266 0.56311548945 0.541501846328} Si1 2 1
14 {} {0.189088757081 0.459105667294 0.494512978364} Si2 3 1
14 {} {0.349608142986 0.312998404339 0.523863945071} Si3 4 1
8 {} {0.440340790685 0.588980251649 0.437141254842} O 5 1
1 {} {0.314667676718 0.663035213149 0.552194667321} H1 6 1
1 {} {0.432381605366 0.544319988144 0.636349277346} H2 7 1
1 {} {0.165126558953 0.579554689425 0.491852537312} H3 8 1
1 {} {0.13823167028 0.401775055745 0.584666207049} H4 9 1
1 {} {0.165024885836 0.406368640989 0.385884154034} H5 10 1
1 {} {0.411613908937 0.292701127516 0.428583974408} H6 11 1
1 {} {0.273524800383 0.233272099199 0.515734565766} H7 12 1
1 {} {0.399084081108 0.295567399256 0.629994883292} H8 13 1
1 {} {0.422340851631 0.605413136466 0.361672568611} H10 14 1
7 {} {0.731005985399 0.503483719623 0.552063061071} N3 15 1
14 {} {0.692009620911 0.48481219607 0.415148838893} Si4 16 1
14 {} {0.833864334753 0.564463887969 0.578879596664} Si5 17 1
14 {} {0.666651338112 0.452809782219 0.661776753799} Si6 18 1
7 {} {0.582478849804 0.457699102954 0.418606321821} N4 19 1
1 {} {0.71627376884 0.588800917896 0.352481887839} H11 20 1
1 {} {0.733120573696 0.386337504409 0.360803854568} H12 21 1
1 {} {0.878749964187 0.58726672749 0.469947105857} H13 22 1
1 {} {0.892474437043 0.489043452438 0.645970560211} H14 23 1
1 {} {0.825283838955 0.671998847971 0.641237459876} H15 24 1
1 {} {0.583164690073 0.51821658996 0.680746941848} H16 25 1
1 {} {0.722887236381 0.463611330718 0.76461014337} H17 26 1
1 {} {0.642016190124 0.332968487687 0.647413213322} H18 27 1
1 {} {0.554284495535 0.388379153652 0.386155508613} H19 28 1
1 {} {0.533264353754 0.518320297506 0.428190479536} 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