iterations/neb0_image06_iter234.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image06

@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 {} {0.474507545685 0.231391265367 0.490794916321} O1 1 1
14 {} {0.329229048187 0.217511505321 0.565159223617} Si1 2 1
14 {} {0.608087996307 0.32283548736 0.462275726677} Si2 3 1
8 {} {0.578803265472 0.481606515406 0.486226030499} O2 4 1
8 {} {0.288388760706 0.350627877627 0.650769856261} O3 5 1
14 {} {0.283934627679 0.514844509875 0.649724338032} Si3 6 1
14 {} {0.490419002377 0.614107372771 0.448498870793} Si4 7 1
1 {} {0.334383226325 0.107186557882 0.662198398015} H1 8 1
1 {} {0.227027187693 0.189466023679 0.461746362653} H2 9 1
1 {} {0.648867601519 0.307202226466 0.321414297732} H3 10 1
1 {} {0.712801437476 0.289098745247 0.559706723722} H4 11 1
1 {} {0.146063468088 0.545788066968 0.699496470913} H5 12 1
1 {} {0.384634673094 0.574314317605 0.742290736131} H6 13 1
1 {} {0.388465409102 0.811657783263 0.525423415302} H7 14 1
1 {} {0.472337606392 0.643190751089 0.304103790017} H8 15 1
1 {} {0.590953178214 0.717880545137 0.493834201967} H10 16 1
8 {} {0.329517389154 0.577597114477 0.501697214436} O 17 1
1 {} {0.321664529398 0.7762112937 0.505697594981} 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