./iterations/neb1_max2_image01_iter141.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 {} {-0.924151531184 0.981658145581 0.641732965236} N1 1 1
14 {} {-3.91864077677 3.31711588295 3.77500404528} Si1 2 1
14 {} {-0.748474487445 1.06165731435 0.491474201395} Si2 3 1
14 {} {-0.566585352237 1.1212719872 0.836807933696} Si3 4 1
8 {} {-8.86573223132 13.4573470907 -0.611428837213} O 5 1
1 {} {-2.91225011224 1.62629266461 3.30844887621} H1 6 1
1 {} {-1.49452573044 1.65694622018 -0.825549858288} H2 7 1
1 {} {-0.658663322364 1.13548169033 0.398349201992} H3 8 1
1 {} {-1.15871088024 0.896592289994 0.813045269054} H4 9 1
1 {} {-0.887147814607 0.805886603348 0.058420471908} H5 10 1
1 {} {-0.726709255216 0.744739398905 0.338609462008} H6 11 1
1 {} {-0.702441871469 0.551616510369 0.73755508825} H7 12 1
1 {} {-0.32783915485 0.758449197762 0.833443422072} H8 13 1
1 {} {-4.00811536108 3.3202384251 -0.464857940611} H10 14 1
7 {} {1.96201426501 -0.345100336897 -0.219522631427} N3 15 1
14 {} {4.19457824273 -1.99169038453 -0.183885732495} Si4 16 1
14 {} {1.79743576426 0.116228419849 0.585336395769} Si5 17 1
14 {} {2.02922748505 -0.240433736267 0.330393414032} Si6 18 1
7 {} {5.481050781 -5.59228195012 0.435146386873} N4 19 1
1 {} {1.83097987114 -0.803369471094 0.635297649594} H11 20 1
1 {} {4.67243828755 -0.685994058197 -0.536317289726} H12 21 1
1 {} {1.78384086766 0.18295347553 0.369658315067} H13 22 1
1 {} {2.0315232063 -0.0940397119841 0.75202458772} H14 23 1
1 {} {1.82021304734 0.351504422247 0.779021058139} H15 24 1
1 {} {1.88781518694 -0.220265297244 0.688631934014} H16 25 1
1 {} {1.49719566405 -0.186779685969 0.739530244616} H17 26 1
1 {} {1.45840198502 -0.340989971016 0.736694246983} H18 27 1
1 {} {3.85592314689 -2.99380499855 -0.650986288509} H19 28 1
1 {} {6.56264058231 -4.80048320013 0.314335408883} 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