./iterations/neb0_image03_iter18.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 {} {0.268253393243 0.475470416616 0.522057431336} N1 1 1
14 {} {0.337218679579 0.590098416075 0.542169187283} Si1 2 1
14 {} {0.153137836619 0.48604917992 0.497721776898} Si2 3 1
14 {} {0.313235245639 0.340291659518 0.526843760894} Si3 4 1
8 {} {0.410682025462 0.609020867296 0.439162333723} O 5 1
1 {} {0.278525827895 0.689426456314 0.555755102665} H1 6 1
1 {} {0.39601158988 0.571027775711 0.639767794637} H2 7 1
1 {} {0.128805036743 0.606513531495 0.494965396495} H3 8 1
1 {} {0.102023192183 0.428697204663 0.58773934779} H4 9 1
1 {} {0.128664121627 0.43326847503 0.389165234719} H5 10 1
1 {} {0.375496021179 0.319472815294 0.431865195138} H6 11 1
1 {} {0.237376861904 0.260052989141 0.519175069528} H7 12 1
1 {} {0.362803953723 0.32244574963 0.63309718759} H8 13 1
1 {} {0.387009963396 0.631292869753 0.367079909566} H10 14 1
7 {} {0.764537368396 0.478379785668 0.548779606869} N3 15 1
14 {} {0.725102619784 0.460913333048 0.412483152732} Si4 16 1
14 {} {0.86769407921 0.539485415379 0.575945273832} Si5 17 1
14 {} {0.700173638962 0.427706975387 0.659243906064} Si6 18 1
7 {} {0.612414997313 0.435848204815 0.415656235423} N4 19 1
1 {} {0.750112449474 0.563736893602 0.349311738358} H11 20 1
1 {} {0.765929610897 0.361316655883 0.357960520239} H12 21 1
1 {} {0.912594009509 0.562128466275 0.467028579842} H13 22 1
1 {} {0.925998485645 0.46386670014 0.642983631967} H14 23 1
1 {} {0.859021597431 0.646945767419 0.638179128087} H15 24 1
1 {} {0.616835811617 0.49322697518 0.677431647571} H16 25 1
1 {} {0.756795091782 0.43857042795 0.761521730675} H17 26 1
1 {} {0.676024928272 0.307850495044 0.644298786454} H18 27 1
1 {} {0.587082275804 0.364446718029 0.383440875351} H19 28 1
1 {} {0.564873239988 0.495417155945 0.425591020945} 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