iterations/neb0_image03_iter46.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 {} {0.468274944818 0.231147594742 0.479904366045} O1 1 1
14 {} {0.330618861013 0.239468112015 0.568333226046} Si1 2 1
14 {} {0.590945993494 0.330684524148 0.43495550927} Si2 3 1
8 {} {0.531188921296 0.475269644147 0.386120255902} O2 4 1
8 {} {0.332966659103 0.374075790918 0.661275499959} O3 5 1
14 {} {0.273106365383 0.519693958228 0.707181216636} Si3 6 1
14 {} {0.526327289877 0.640711881213 0.390052974803} Si4 7 1
1 {} {0.328339899402 0.121491555724 0.657985011702} H1 8 1
1 {} {0.213767261128 0.24036210212 0.476533922781} H2 9 1
1 {} {0.659977084104 0.262156237005 0.322886270106} H3 10 1
1 {} {0.685872268516 0.347594211574 0.549332238798} H4 11 1
1 {} {0.125083939734 0.514964082774 0.719592494532} H5 12 1
1 {} {0.339352120486 0.559562931483 0.83370970117} H6 13 1
1 {} {0.389296916713 0.694279102092 0.378235987498} H7 14 1
1 {} {0.601543961082 0.693262976352 0.270378388015} H8 15 1
1 {} {0.586169913851 0.689192984244 0.519764244497} H10 16 1
8 {} {0.314659574102 0.620802578518 0.583679409407} O 17 1
1 {} {0.312594139089 0.717797701298 0.591137267693} 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