./iterations/neb1_max2_image01_iter87.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 {} {-0.922701357199 0.981051370883 0.641595928699} N1 1 1
14 {} {-3.91358513465 3.31392699772 3.7711866549} Si1 2 1
14 {} {-0.747388234176 1.06094406646 0.491479520906} Si2 3 1
14 {} {-0.565495651332 1.12031057657 0.83644986544} Si3 4 1
8 {} {-8.85473098356 13.4422481401 -0.610224878065} O 5 1
1 {} {-2.90851379311 1.62516037574 3.30528096308} H1 6 1
1 {} {-1.49228341614 1.65564422335 -0.823867034174} H2 7 1
1 {} {-0.657687074686 1.13482376402 0.398453610259} H3 8 1
1 {} {-1.15718906844 0.89600357034 0.812782773649} H4 9 1
1 {} {-0.885909864537 0.805403202406 0.058790199992} H5 10 1
1 {} {-0.725363028759 0.744200821089 0.338706490475} H6 11 1
1 {} {-0.701296261281 0.551225923179 0.737294897428} H7 12 1
1 {} {-0.326978238101 0.75790207472 0.833203189645} H8 13 1
1 {} {-4.00296552532 3.31705740749 -0.463880375384} H10 14 1
7 {} {1.96057335605 -0.344110393146 -0.218608378388} N3 15 1
14 {} {4.19043985671 -1.988828024 -0.183172022113} Si4 16 1
14 {} {1.79631600501 0.116777475852 0.585341659949} Si5 17 1
14 {} {2.02763124719 -0.239610031439 0.330785457874} Si6 18 1
7 {} {5.4752750226 -5.58518745014 0.435128560962} N4 19 1
1 {} {1.82966738221 -0.801738604695 0.634950961016} H11 20 1
1 {} {4.6678551312 -0.684744430423 -0.535276945928} H12 21 1
1 {} {1.78277404477 0.18343672802 0.369771359948} H13 22 1
1 {} {2.0301871733 -0.0933593170467 0.751912355186} H14 23 1
1 {} {1.81903788363 0.351895516947 0.778866574199} H15 24 1
1 {} {1.88627412248 -0.219385202702 0.688620052842} H16 25 1
1 {} {1.49628199789 -0.186008951912 0.73955482201} H17 26 1
1 {} {1.45743714669 -0.340205792072 0.736589726087} H18 27 1
1 {} {3.85207805527 -2.98984974809 -0.649776870436} H19 28 1
1 {} {6.55554496235 -4.79422228791 0.314472923538} 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