./iterations/neb0_image02_iter8.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_image02
@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 {} {0.262351678865 0.479601709763 0.522561360407} N1 1 1
14 {} {0.331343792106 0.594639732014 0.542275337027} Si1 2 1
14 {} {0.147342565277 0.490224418732 0.498350103426} Si2 3 1
14 {} {0.307331652689 0.344658496348 0.527362471465} Si3 4 1
8 {} {0.404179818709 0.613974826091 0.4398027775} O 5 1
1 {} {0.272503351684 0.694027411783 0.556206404325} H1 6 1
1 {} {0.39021546264 0.5753865632 0.640418219473} H2 7 1
1 {} {0.122958094939 0.61073411252 0.495599540377} H3 8 1
1 {} {0.0962219233456 0.433000989551 0.588297887996} H4 9 1
1 {} {0.122819313009 0.437591888802 0.389626138789} H5 10 1
1 {} {0.369630864902 0.323883953273 0.432408732038} H6 11 1
1 {} {0.231460787113 0.264401515214 0.519553763269} H7 12 1
1 {} {0.356965209383 0.326739250939 0.633755440089} H8 13 1
1 {} {0.381011937583 0.635636185061 0.367610457192} H10 14 1
7 {} {0.770064213562 0.47423154754 0.548158703674} N3 15 1
14 {} {0.730774906081 0.457024658816 0.412098509493} Si4 16 1
14 {} {0.873253446526 0.535401403083 0.575657676376} Si5 17 1
14 {} {0.705622266063 0.423552576394 0.658895213445} Si6 18 1
7 {} {0.61807835682 0.431615275576 0.415187392152} N4 19 1
1 {} {0.755538749341 0.559631663543 0.348870589654} H11 20 1
1 {} {0.771601863264 0.357218227283 0.357494797056} H12 21 1
1 {} {0.918066606248 0.558079138304 0.466400362559} H13 22 1
1 {} {0.931479217362 0.459931862916 0.642425266473} H14 23 1
1 {} {0.864513309224 0.642875757677 0.637650270901} H15 24 1
1 {} {0.622337576081 0.489180728656 0.67701808765} H16 25 1
1 {} {0.762243422314 0.434506341717 0.761027975446} H17 26 1
1 {} {0.68142435326 0.303864695215 0.643778024712} H18 27 1
1 {} {0.59279542846 0.360182535681 0.38291474789} H19 28 1
1 {} {0.570303786736 0.491170892712 0.425014321312} 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