./iterations/neb1_max2_image01_iter147.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 {} {-0.922574900789 0.980998459611 0.641583978996} N1 1 1
14 {} {-3.91314427834 3.3136489242 3.7708537752} Si1 2 1
14 {} {-0.747293511963 1.06088187063 0.491479984771} Si2 3 1
14 {} {-0.565400628482 1.12022674074 0.836418641582} Si3 4 1
8 {} {-8.85377166536 13.4409314987 -0.610119891799} O 5 1
1 {} {-2.90818798289 1.62506163919 3.30500471835} H1 6 1
1 {} {-1.49208788441 1.65553068812 -0.823720290474} H2 7 1
1 {} {-0.657601945054 1.13476639229 0.398462714749} H3 8 1
1 {} {-1.15705636516 0.895952233484 0.812759883826} H4 9 1
1 {} {-0.885801914234 0.805361049431 0.0588224405967} H5 10 1
1 {} {-0.725245636662 0.744153856643 0.338714951441} H6 11 1
1 {} {-0.701196363095 0.551191863642 0.737272208567} H7 12 1
1 {} {-0.326903165425 0.757854365123 0.833182241173} H8 13 1
1 {} {-4.00251645525 3.31678002004 -0.463795130862} H10 14 1
7 {} {1.96044770756 -0.344024069206 -0.218528654742} N3 15 1
14 {} {4.19007898591 -1.98857842372 -0.183109785958} Si4 16 1
14 {} {1.79621836105 0.116825354005 0.58534211899} Si5 17 1
14 {} {2.02749205389 -0.239538203674 0.330819644432} Si6 18 1
7 {} {5.47477137153 -5.58456880369 0.435127006528} N4 19 1
1 {} {1.82955293205 -0.801596391752 0.634920729476} H11 20 1
1 {} {4.66745547605 -0.684635461814 -0.535186227061} H12 21 1
1 {} {1.7826810169 0.183478868049 0.369781217558} H13 22 1
1 {} {2.03007067008 -0.093299986027 0.751902568413} H14 23 1
1 {} {1.81893540835 0.351929620739 0.778853103067} H15 24 1
1 {} {1.88613974034 -0.219308457707 0.688619016794} H16 25 1
1 {} {1.49620232542 -0.185941743244 0.73955696518} H17 26 1
1 {} {1.45735301197 -0.340137410999 0.736580611775} H18 27 1
1 {} {3.85174276 -2.98950484687 -0.649671408147} H19 28 1
1 {} {6.55492621823 -4.79367633101 0.314484914933} 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