./iterations/neb0_image01_iter13.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 {} {0.256539450015 0.484164670877 0.523108790277} N1 1 1
14 {} {0.325304212544 0.598990594641 0.542979308382} Si1 2 1
14 {} {0.141515371369 0.494715515755 0.498726735418} Si2 3 1
14 {} {0.301444208994 0.34907344433 0.527889018499} Si3 4 1
8 {} {0.398482682107 0.618241336458 0.440252504424} O 5 1
1 {} {0.266560494033 0.698318899738 0.55681475651} H1 6 1
1 {} {0.384139943715 0.579827224195 0.640801270508} H2 7 1
1 {} {0.117038078084 0.615148553699 0.496126412244} H3 8 1
1 {} {0.090609636185 0.437404906478 0.588713010387} H4 9 1
1 {} {0.116835647838 0.442043089971 0.39016803763} H5 10 1
1 {} {0.363688368073 0.328252779615 0.432930347183} H6 11 1
1 {} {0.225551486417 0.268845685188 0.520160821542} H7 12 1
1 {} {0.35099062501 0.331171062034 0.634237756473} H8 13 1
1 {} {0.375014323707 0.640100063964 0.367966059307} H10 14 1
7 {} {0.775513240089 0.470169741625 0.547812847947} N3 15 1
14 {} {0.736227618279 0.452810800514 0.411529250034} Si4 16 1
14 {} {0.878598846231 0.531262769051 0.575153592105} Si5 17 1
14 {} {0.711198387477 0.419472070006 0.658370275304} Si6 18 1
7 {} {0.62365834383 0.427573121995 0.41472420745} N4 19 1
1 {} {0.76110853598 0.555561382332 0.348333257255} H11 20 1
1 {} {0.777031778685 0.353147126508 0.357015615465} H12 21 1
1 {} {0.923604067149 0.553845485858 0.466105106331} H13 22 1
1 {} {0.936663321528 0.455749504309 0.642124833002} H14 23 1
1 {} {0.870063991663 0.638822319508 0.637117865658} H15 24 1
1 {} {0.627906912291 0.485054657202 0.676474370852} H16 25 1
1 {} {0.767847977984 0.430402773967 0.760562345885} H17 26 1
1 {} {0.687031507441 0.299737447777 0.643299421895} H18 27 1
1 {} {0.598216055339 0.356033907842 0.382367825857} H19 28 1
1 {} {0.576048853396 0.487027419546 0.424554934884} 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