./iterations/neb0_image08_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_image08
@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 {} {0.298289831239 0.453070711251 0.519094067214} N1 1 1
14 {} {0.365792018961 0.567840662353 0.541139677558} Si1 2 1
14 {} {0.182939557124 0.463697177829 0.495083420513} Si2 3 1
14 {} {0.343328224465 0.317719953718 0.52433387172} Si3 4 1
8 {} {0.437107468949 0.590685908801 0.437294760381} O 5 1
1 {} {0.308431351454 0.667623243096 0.552790170214} H1 6 1
1 {} {0.426194150483 0.548889186515 0.637034257924} H2 7 1
1 {} {0.158896647266 0.584159689258 0.492389474541} H3 8 1
1 {} {0.131987007424 0.406397014323 0.585204683589} H4 9 1
1 {} {0.158793692859 0.410962671941 0.386441018977} H5 10 1
1 {} {0.405419991248 0.297302408297 0.429144114231} H6 11 1
1 {} {0.267316509088 0.237868004904 0.516304131329} H7 12 1
1 {} {0.39286634045 0.300167229365 0.630548311926} H8 13 1
1 {} {0.416372373473 0.609723171248 0.362951580622} H10 14 1
7 {} {0.736766307947 0.499115288867 0.551386599053} N3 15 1
14 {} {0.697698249818 0.480932866897 0.414773659837} Si4 16 1
14 {} {0.839722028623 0.560207011023 0.578370298882} Si5 17 1
14 {} {0.672342981543 0.448495569311 0.661483244895} Si6 18 1
7 {} {0.586207126306 0.455204653443 0.418188777123} N4 19 1
1 {} {0.72206743102 0.584435664698 0.351959844337} H11 20 1
1 {} {0.738727969646 0.382018066844 0.360322201389} H12 21 1
1 {} {0.884540062297 0.582974231216 0.469415700551} H13 22 1
1 {} {0.898248522473 0.48474160767 0.645429927854} H14 23 1
1 {} {0.83107412534 0.667673372239 0.64071276584} H15 24 1
1 {} {0.588907678268 0.513929568118 0.680181402163} H16 25 1
1 {} {0.728690423397 0.459310748506 0.76407554257} H17 26 1
1 {} {0.647845143355 0.328680603473 0.646866801464} H18 27 1
1 {} {0.55991688435 0.384424608296 0.385765543634} H19 28 1
1 {} {0.537943852808 0.514717446583 0.427734711134} 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