./iterations/neb1_max2_image01_iter98.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 {} {-0.92445963708 0.981787061742 0.641762080201} N1 1 1
14 {} {-3.91971490523 3.31779339776 3.77581509312} Si1 2 1
14 {} {-0.748705274262 1.06180885195 0.491473071205} Si2 3 1
14 {} {-0.566816871543 1.12147624979 0.836884009355} Si3 4 1
8 {} {-8.86806957107 13.4605550339 -0.611684631977} O 5 1
1 {} {-2.91304393558 1.62653323221 3.30912193526} H1 6 1
1 {} {-1.49500213553 1.65722284416 -0.825907393341} H2 7 1
1 {} {-0.658870737246 1.13562147423 0.398327019272} H3 8 1
1 {} {-1.1590342064 0.896717370156 0.813101039177} H4 9 1
1 {} {-0.887410831128 0.805989307357 0.0583419189867} H5 10 1
1 {} {-0.726995276283 0.744853825865 0.33858884721} H6 11 1
1 {} {-0.702685269336 0.551699495044 0.737610368739} H7 12 1
1 {} {-0.328022066369 0.758565440252 0.833494462173} H8 13 1
1 {} {-4.00920950205 3.32091426834 -0.465065635421} H10 14 1
7 {} {1.96232040245 -0.345310661665 -0.219716874846} N3 15 1
14 {} {4.19545748974 -1.99229852547 -0.184037368353} Si4 16 1
14 {} {1.7976736698 0.116111766679 0.585335277334} Si5 17 1
14 {} {2.02956662387 -0.240608741692 0.330310119875} Si6 18 1
7 {} {5.48227790632 -5.59378925704 0.43515017419} N4 19 1
1 {} {1.83125872428 -0.803715967141 0.635371307511} H11 20 1
1 {} {4.67341203105 -0.686259555779 -0.536538322556} H12 21 1
1 {} {1.78406752627 0.182850803062 0.369634297401} H13 22 1
1 {} {2.03180706165 -0.094184269599 0.752048432793} H14 23 1
1 {} {1.82046272418 0.351421329745 0.779053880003} H15 24 1
1 {} {1.88814260355 -0.220452283303 0.688634458303} H16 25 1
1 {} {1.49738978278 -0.186943437154 0.73952502287} H17 26 1
1 {} {1.45860697585 -0.341156578719 0.736716453632} H18 27 1
1 {} {3.85674008017 -2.99464533633 -0.651243243084} H19 28 1
1 {} {6.56414812718 -4.80181340188 0.314306192336} 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