iterations/neb0_image09_iter154.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 {} {0.471947429965 0.216896750001 0.49434367814} O1 1 1
14 {} {0.333921042041 0.215631043069 0.583399041488} Si1 2 1
14 {} {0.604913253213 0.298990250838 0.444474117825} Si2 3 1
8 {} {0.566385588227 0.452814083779 0.400271053559} O2 4 1
8 {} {0.32462432814 0.35006650834 0.677757255013} O3 5 1
14 {} {0.298905865389 0.512612634213 0.672558987526} Si3 6 1
14 {} {0.509732719731 0.598252135017 0.451314219056} Si4 7 1
1 {} {0.336399584726 0.0967176029963 0.672238401901} H1 8 1
1 {} {0.218430576425 0.21281767177 0.489519986729} H2 9 1
1 {} {0.65957886909 0.229229684303 0.325349928406} H3 10 1
1 {} {0.703840890296 0.303317621977 0.556146417268} H4 11 1
1 {} {0.153746998179 0.540776334517 0.657068026331} H5 12 1
1 {} {0.355059089906 0.56977378627 0.797957579172} H6 13 1
1 {} {0.320276430705 0.898370938678 0.422089463257} H7 14 1
1 {} {0.472649532097 0.677902986208 0.332303562925} H8 15 1
1 {} {0.613880199218 0.664413452207 0.53456417562} H10 16 1
8 {} {0.372999832588 0.57919734922 0.542823568152} O 17 1
1 {} {0.292793889743 0.854737093453 0.476878324041} 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