iterations/neb0_image09_iter111.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image09

@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 {} {0.471963149611 0.214343519904 0.49431905373} O1 1 1
14 {} {0.335420680752 0.216168484808 0.585653767038} Si1 2 1
14 {} {0.603347077365 0.299457650363 0.444732076516} Si2 3 1
8 {} {0.561413133671 0.452142830402 0.401198497312} O2 4 1
8 {} {0.327411035085 0.353584371048 0.67610748862} O3 5 1
14 {} {0.297005045658 0.515095680485 0.670209688872} Si3 6 1
14 {} {0.507487965049 0.598941760054 0.451089593391} Si4 7 1
1 {} {0.339095902116 0.101213396496 0.679577742903} H1 8 1
1 {} {0.21807922982 0.210339164358 0.494131260755} H2 9 1
1 {} {0.658953753955 0.231919600072 0.324982506622} H3 10 1
1 {} {0.702040333001 0.306810318022 0.556168602672} H4 11 1
1 {} {0.150694087237 0.538273602272 0.656872939884} H5 12 1
1 {} {0.351431027086 0.575016662573 0.794998462642} H6 13 1
1 {} {0.323004036992 0.88178832823 0.414725019264} H7 14 1
1 {} {0.47633923151 0.678314852483 0.329923691064} H8 15 1
1 {} {0.611852439141 0.664039610387 0.535073205026} H10 16 1
8 {} {0.369738257765 0.582862347011 0.539624131683} O 17 1
1 {} {0.304809777836 0.852205795132 0.481670238113} 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
12 5 0 0
1 0 0 0
2 0 0 0
14 6 0 0
16 5 0 0
15 6 0 0
16 6 0 0
4 1 0 0
3 2 0 0
11 5 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 12 5 {0 0 0} 0
1 0 1 {0 0 0} 0
2 0 2 {0 0 0} 0
3 14 6 {0 0 0} 0
4 16 5 {0 0 0} 0
5 15 6 {0 0 0} 0
6 16 6 {0 0 0} 0
7 4 1 {0 0 0} 0
8 3 2 {0 0 0} 0
9 5 11 {0 0 0} 0
10 7 1 {0 0 0} 0
11 8 1 {0 0 0} 0
12 6 3 {0 0 0} 0
13 5 4 {0 0 0} 0
14 10 2 {0 0 0} 0
15 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