./iterations/neb1_max2_image01_iter43.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 {} {0.310152858446 0.445292859151 0.517883533598} N1 1 1
14 {} {0.378737376388 0.558595216394 0.537653244333} Si1 2 1
14 {} {0.194817511079 0.454893324625 0.494048588209} Si2 3 1
14 {} {0.354582466494 0.309839988325 0.522945656982} Si3 4 1
8 {} {0.452366023334 0.576823140078 0.435353210584} O 5 1
1 {} {0.320202760914 0.658627387009 0.551563099722} H1 6 1
1 {} {0.437996105846 0.540574789201 0.636629749323} H2 7 1
1 {} {0.170156258969 0.575772263172 0.491379009842} H3 8 1
1 {} {0.14350101828 0.397841459607 0.584156782331} H4 9 1
1 {} {0.170227181482 0.402523950986 0.385573703348} H5 10 1
1 {} {0.416990599381 0.288933114534 0.428304222001} H6 11 1
1 {} {0.278904627982 0.229512378849 0.515258562538} H7 12 1
1 {} {0.404403091047 0.291789993284 0.629591945189} H8 13 1
1 {} {0.428989676105 0.600223365583 0.364174959883} H10 14 1
7 {} {0.725986313174 0.506797711168 0.552447185029} N3 15 1
14 {} {0.686295501864 0.490240712665 0.415711120832} Si4 16 1
14 {} {0.828946959176 0.567992973398 0.579303844478} Si5 17 1
14 {} {0.661195624561 0.456344970515 0.66257292347} Si6 18 1
7 {} {0.573585087412 0.465872625644 0.419571457172} N4 19 1
1 {} {0.711184125495 0.591938323177 0.352893112318} H11 20 1
1 {} {0.727042116717 0.39020420088 0.361826612726} H12 21 1
1 {} {0.873925978947 0.590908465123 0.470361739106} H13 22 1
1 {} {0.887593625391 0.492720791274 0.646470618772} H14 23 1
1 {} {0.820275402483 0.675588104628 0.641638243609} H15 24 1
1 {} {0.578135314172 0.522019510277 0.68096041827} H16 25 1
1 {} {0.718222510294 0.467274364329 0.765179541837} H17 26 1
1 {} {0.63721456096 0.336681842895 0.647706857773} H18 27 1
1 {} {0.548154512309 0.392870020383 0.386716689395} H19 28 1
1 {} {0.524648764983 0.524270503566 0.428543909188} 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