iterations/neb0_image03_iter252.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 {} {0.456384982203 0.267749240679 0.488305490537} O1 1 1
14 {} {0.323788505536 0.240116453413 0.580068808422} Si1 2 1
14 {} {0.585156244991 0.349691107204 0.429644731655} Si2 3 1
8 {} {0.53639711694 0.493983046893 0.368549396603} O2 4 1
8 {} {0.303268856095 0.354109106957 0.695600323053} O3 5 1
14 {} {0.253519161665 0.505235409474 0.738024454296} Si3 6 1
14 {} {0.565238946791 0.656731344216 0.362761147859} Si4 7 1
1 {} {0.341483257162 0.11035767214 0.649145829676} H1 8 1
1 {} {0.205787491984 0.238889100128 0.488938369144} H2 9 1
1 {} {0.644163667257 0.269419981623 0.31877356058} H3 10 1
1 {} {0.682804100588 0.37484690628 0.540432078898} H4 11 1
1 {} {0.10463412374 0.504613100133 0.7442055681} H5 12 1
1 {} {0.316936055712 0.539277273717 0.867629526212} H6 13 1
1 {} {0.433496063551 0.722534713127 0.333389658146} H7 14 1
1 {} {0.663621150245 0.687229439258 0.254064793879} H8 15 1
1 {} {0.622821414635 0.706773745128 0.491872443772} H10 16 1
8 {} {0.307497273532 0.620426628022 0.633040619065} O 17 1
1 {} {0.263087741376 0.630533795664 0.546610804918} 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