./iterations/neb0_image03_iter21.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_image03
@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 {} {0.268265972651 0.475441790742 0.521991889973} N1 1 1
14 {} {0.337199709674 0.590095350601 0.542240277195} Si1 2 1
14 {} {0.153135759006 0.486033364795 0.49772294199} Si2 3 1
14 {} {0.313248692015 0.340259298316 0.526855554083} Si3 4 1
8 {} {0.410568009653 0.6090878822 0.43917221037} O 5 1
1 {} {0.278549008397 0.689454228525 0.555692418739} H1 6 1
1 {} {0.396058922177 0.571015829179 0.63980927628} H2 7 1
1 {} {0.128810514496 0.606524570627 0.494972470733} H3 8 1
1 {} {0.102009901417 0.428679624997 0.587776333919} H4 9 1
1 {} {0.128679332952 0.433263600899 0.389145160862} H5 10 1
1 {} {0.375493043509 0.319489349772 0.431861179219} H6 11 1
1 {} {0.237356127753 0.260042757327 0.519151191302} H7 12 1
1 {} {0.362826419045 0.322443423196 0.633130844621} H8 13 1
1 {} {0.387039727521 0.631290709165 0.367042871865} H10 14 1
7 {} {0.7645439284 0.478371521059 0.548760308248} N3 15 1
14 {} {0.725071473362 0.460892459087 0.412477092828} Si4 16 1
14 {} {0.867702789016 0.539494468979 0.575941834916} Si5 17 1
14 {} {0.700166980625 0.427713339343 0.659245798668} Si6 18 1
7 {} {0.612477758498 0.435838708436 0.415666227602} N4 19 1
1 {} {0.75010436236 0.56375372799 0.349312292081} H11 20 1
1 {} {0.765965734446 0.361288998123 0.357953248353} H12 21 1
1 {} {0.91258945481 0.562134263018 0.467006973681} H13 22 1
1 {} {0.926018125649 0.463857672737 0.642997749914} H14 23 1
1 {} {0.859016486578 0.646965483258 0.638189920964} H15 24 1
1 {} {0.616819166092 0.493235078104 0.677450105061} H16 25 1
1 {} {0.756795122863 0.438578281807 0.761537108608} H17 26 1
1 {} {0.676008663802 0.307839071079 0.644291547393} H18 27 1
1 {} {0.587108035435 0.364426103544 0.383430933136} H19 28 1
1 {} {0.564804729297 0.495457418894 0.425594798741} 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