./iterations/neb1_max2_image01_iter34.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 {} {0.309671707895 0.445220315089 0.518056223836} N1 1 1
14 {} {0.376594572029 0.562189810981 0.540006928787} Si1 2 1
14 {} {0.194504621384 0.455116907393 0.494057627847} Si2 3 1
14 {} {0.354720278442 0.3099952574 0.523415919849} Si3 4 1
8 {} {0.446549734715 0.587080359099 0.436215409914} O 5 1
1 {} {0.317309032446 0.658531332837 0.555025579992} H1 6 1
1 {} {0.436370074639 0.541215293889 0.634272688957} H2 7 1
1 {} {0.170160344486 0.575603280235 0.491203090301} H3 8 1
1 {} {0.142941600634 0.397580982022 0.584464622816} H4 9 1
1 {} {0.169934514668 0.402092429279 0.384867121306} H5 10 1
1 {} {0.416812590458 0.288736153506 0.427956855618} H6 11 1
1 {} {0.27859468322 0.228994140559 0.515379559632} H7 12 1
1 {} {0.404499628823 0.291700446526 0.629658737584} H8 13 1
1 {} {0.424513271786 0.60228310985 0.36185208559} H10 14 1
7 {} {0.726402210459 0.506379848925 0.551451916818} N3 15 1
14 {} {0.687728469389 0.487660118949 0.415571103263} Si4 16 1
14 {} {0.829381713897 0.568257811042 0.57951789236} Si5 17 1
14 {} {0.661991143818 0.456326933522 0.662593516772} Si6 18 1
7 {} {0.57732807325 0.460248533352 0.419346966125} N4 19 1
1 {} {0.71160432198 0.591373265529 0.353029278124} H11 20 1
1 {} {0.730512870732 0.389603748783 0.360941475168} H12 21 1
1 {} {0.874072715439 0.591093247886 0.470254960661} H13 22 1
1 {} {0.888099815022 0.492622705057 0.646737108795} H14 23 1
1 {} {0.820450311747 0.676018346179 0.641939231213} H15 24 1
1 {} {0.578527185317 0.52202862193 0.681038518816} H16 25 1
1 {} {0.71817488927 0.467167259339 0.765046005999} H17 26 1
1 {} {0.63722323113 0.33638163134 0.647812458219} H18 27 1
1 {} {0.551079874077 0.390724831326 0.386022131619} H19 28 1
1 {} {0.528680502768 0.5207415914 0.428685505512} 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