./iterations/neb0_image01_iter7.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_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 {} {0.256445369668 0.483984477383 0.52310268659} N1 1 1
14 {} {0.32547122195 0.599035221592 0.542609097152} Si1 2 1
14 {} {0.141497286961 0.494619298382 0.498859726048} Si2 3 1
14 {} {0.301425466275 0.349099098096 0.527845899969} Si3 4 1
8 {} {0.398158222283 0.618365061575 0.440359292453} O 5 1
1 {} {0.266557392803 0.698430668893 0.556759914886} H1 6 1
1 {} {0.384272128628 0.579790445678 0.640953742051} H2 7 1
1 {} {0.117039473187 0.615141841885 0.496145710619} H3 8 1
1 {} {0.090476386299 0.437407895073 0.588755257893} H4 9 1
1 {} {0.116874500128 0.441998931457 0.390145307528} H5 10 1
1 {} {0.363705756417 0.328266777532 0.432933909947} H6 11 1
1 {} {0.225534556346 0.268798810929 0.520094236824} H7 12 1
1 {} {0.351036603648 0.331142654935 0.634295208807} H8 13 1
1 {} {0.37507360354 0.640036246218 0.368163924409} H10 14 1
7 {} {0.775550491567 0.470143637366 0.547608827195} N3 15 1
14 {} {0.736337924156 0.452953965468 0.411618678379} Si4 16 1
14 {} {0.878689222476 0.531180754004 0.575326018524} Si5 17 1
14 {} {0.711183995465 0.419462230165 0.658457030637} Si6 18 1
7 {} {0.6235468892 0.427497637162 0.414699872502} N4 19 1
1 {} {0.761066457166 0.555524143775 0.348377883087} H11 20 1
1 {} {0.777114023445 0.353105816385 0.357002598696} H12 21 1
1 {} {0.923613450122 0.553942990448 0.465927000901} H13 22 1
1 {} {0.936820496197 0.455871650275 0.641975085438} H14 23 1
1 {} {0.870059455562 0.638797769417 0.637125634916} H15 24 1
1 {} {0.627877556828 0.485076457201 0.676517099285} H16 25 1
1 {} {0.767787027525 0.430413777661 0.760543654744} H17 26 1
1 {} {0.686970854015 0.299783905938 0.643285017714} H18 27 1
1 {} {0.598320737481 0.356084794346 0.382414478843} H19 28 1
1 {} {0.575927409759 0.487011394843 0.424517781281} 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