./iterations/neb1_max2_image01_iter58.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 {} {0.292335673174 0.43901201334 0.524744233735} N1 1 1
14 {} {0.335914115231 0.574977119295 0.550169137293} Si1 2 1
14 {} {0.179013405613 0.45697511869 0.492165961131} Si2 3 1
14 {} {0.346929032729 0.308828575511 0.524695911086} Si3 4 1
8 {} {0.386103205863 0.699494727502 0.412958220082} O 5 1
1 {} {0.276621789479 0.68905850233 0.585620850499} H1 6 1
1 {} {0.429572045615 0.546466128801 0.638769368091} H2 7 1
1 {} {0.163707836428 0.581149947886 0.491043060515} H3 8 1
1 {} {0.134921484411 0.40461155272 0.583708414842} H4 9 1
1 {} {0.162784730636 0.407728785893 0.38620629863} H5 10 1
1 {} {0.406531647427 0.293243113337 0.427703598489} H6 11 1
1 {} {0.271869512051 0.235817425371 0.517437373089} H7 12 1
1 {} {0.397370599432 0.296842219672 0.63119878978} H8 13 1
1 {} {0.384732289906 0.623689692054 0.356566601482} H10 14 1
7 {} {0.742139822118 0.502645313002 0.556250293553} N3 15 1
14 {} {0.72580701367 0.470826144982 0.411842664672} Si4 16 1
14 {} {0.84256184647 0.566702888982 0.581779234747} Si5 17 1
14 {} {0.670444568549 0.448582415339 0.659725608358} Si6 18 1
7 {} {0.602925231063 0.409052548619 0.420072122619} N4 19 1
1 {} {0.722402296607 0.586955601345 0.3518260104} H11 20 1
1 {} {0.768690910849 0.370014925347 0.346846181887} H12 21 1
1 {} {0.880828111066 0.586486430859 0.470396864771} H13 22 1
1 {} {0.894995100844 0.488838484965 0.644680269079} H14 23 1
1 {} {0.828449320336 0.669592993751 0.641158177037} H15 24 1
1 {} {0.591266741471 0.514486912882 0.681456494517} H16 25 1
1 {} {0.725066780077 0.461800337018 0.76310042904} H17 26 1
1 {} {0.644752174322 0.331765996813 0.64899362729} H18 27 1
1 {} {0.578262048029 0.34501033765 0.371226117528} H19 28 1
1 {} {0.57743482554 0.492311850829 0.434078571262} 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