iterations/neb0_image03_iter95.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image03

@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
8 {} {0.467054341034 0.235912707688 0.484334289298} O1 1 1
14 {} {0.329451112494 0.236468829347 0.573765350958} Si1 2 1
14 {} {0.587845026169 0.335741410877 0.434422602903} Si2 3 1
8 {} {0.526385019881 0.479597389264 0.386177180002} O2 4 1
8 {} {0.325918084863 0.365586863747 0.674479123192} O3 5 1
14 {} {0.270466503531 0.515488621481 0.711848105019} Si3 6 1
14 {} {0.534238898403 0.644391264341 0.383324342596} Si4 7 1
1 {} {0.329132940785 0.113328192295 0.65749404982} H1 8 1
1 {} {0.212899187246 0.238969030781 0.48071986216} H2 9 1
1 {} {0.654119531359 0.271142372278 0.318921084803} H3 10 1
1 {} {0.682792963349 0.354706739281 0.547296169921} H4 11 1
1 {} {0.121548285078 0.514247265966 0.722884071915} H5 12 1
1 {} {0.335162881347 0.557451760297 0.839104595805} H6 13 1
1 {} {0.399428530061 0.703737664958 0.360428428072} H7 14 1
1 {} {0.621329762391 0.686034539465 0.268497183328} H8 15 1
1 {} {0.593136021469 0.696260275818 0.510726060324} H10 16 1
8 {} {0.318561304503 0.614200402198 0.587042599668} O 17 1
1 {} {0.300615723547 0.709252630371 0.58959289812} H14 18 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} {10 10 10 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{10 0 0} {0 10 0} {0 0 10}} {{0.1 0 0} {0 0.1 0} {0 0 0.1}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
@data
1 0 0 0
2 0 0 0
14 6 0 0
16 5 0 2
15 6 0 0
4 1 0 0
3 2 0 0
7 1 0 0
8 1 0 0
6 3 0 0
5 4 0 0
10 2 0 0
9 2 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 0 1 {0 0 0} 0
1 0 2 {0 0 0} 0
2 14 6 {0 0 0} 0
3 16 5 {0 0 0} 0
4 15 6 {0 0 0} 0
5 4 1 {0 0 0} 0
6 3 2 {0 0 0} 0
7 7 1 {0 0 0} 0
8 8 1 {0 0 0} 0
9 6 3 {0 0 0} 0
10 5 4 {0 0 0} 0
11 10 2 {0 0 0} 0
12 9 2 {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