iterations/neb0_image03_iter79.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 {} {0.467639280544 0.23340403817 0.482339571298} O1 1 1
14 {} {0.330107296031 0.237425123303 0.572470317267} Si1 2 1
14 {} {0.588844152425 0.33411782573 0.433566429098} Si2 3 1
8 {} {0.526975723153 0.47871931036 0.387508358473} O2 4 1
8 {} {0.326000543336 0.368492984924 0.670520928951} O3 5 1
14 {} {0.271634727248 0.517579904417 0.709750045394} Si3 6 1
14 {} {0.531932710727 0.643548587764 0.386520722845} Si4 7 1
1 {} {0.328160601477 0.116315924846 0.658949780117} H1 8 1
1 {} {0.213731500821 0.239305640858 0.479598421419} H2 9 1
1 {} {0.657091867004 0.269405857902 0.317402571817} H3 10 1
1 {} {0.682525641778 0.353351754454 0.548736806063} H4 11 1
1 {} {0.123834154365 0.513872875863 0.721682803149} H5 12 1
1 {} {0.336340800538 0.559358939329 0.836694069716} H6 13 1
1 {} {0.394665528463 0.697679491167 0.366194487763} H7 14 1
1 {} {0.614782193732 0.687760898781 0.271714739323} H8 15 1
1 {} {0.593690258149 0.693716424785 0.512275624529} H10 16 1
8 {} {0.316962852858 0.616221679535 0.585115120159} O 17 1
1 {} {0.305166277501 0.712240691605 0.590017210618} 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