iterations/neb0_image08_iter197.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image08

@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 {} {0.471162217987 0.227376358072 0.493342397455} O1 1 1
14 {} {0.330152268073 0.219701692303 0.576546730731} Si1 2 1
14 {} {0.61269220144 0.298839067708 0.450036395829} Si2 3 1
8 {} {0.590565466835 0.45709447374 0.414217651823} O2 4 1
8 {} {0.313624262041 0.34865642494 0.678042309162} O3 5 1
14 {} {0.300139380612 0.512112970672 0.671919484982} Si3 6 1
14 {} {0.51224580565 0.597582673594 0.449424166463} Si4 7 1
1 {} {0.33119588811 0.0966129078691 0.660105043856} H1 8 1
1 {} {0.218393587348 0.220281639674 0.47777036031} H2 9 1
1 {} {0.66368612747 0.231060135668 0.328173837416} H3 10 1
1 {} {0.708347691494 0.289533985066 0.563661663402} H4 11 1
1 {} {0.156687144734 0.550882992437 0.661316941075} H5 12 1
1 {} {0.364301111356 0.56819418002 0.794053111384} H6 13 1
1 {} {0.313340623884 0.900575108332 0.472263016576} H7 14 1
1 {} {0.471159679891 0.659236974388 0.32085174179} H8 15 1
1 {} {0.603677516571 0.685527744427 0.528288053849} H10 16 1
8 {} {0.377121802034 0.56866138202 0.536797176066} O 17 1
1 {} {0.271593483536 0.840587153186 0.454247681115} 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 2
15 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 4 1 {0 0 0} 0
7 3 2 {0 0 0} 0
8 5 11 {0 0 0} 0
9 7 1 {0 0 0} 0
10 8 1 {0 0 0} 0
11 6 3 {0 0 0} 0
12 5 4 {0 0 0} 0
13 10 2 {0 0 0} 0
14 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