iterations/neb0_image03_iter152.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 {} {0.460321547481 0.255722643994 0.492292592069} O1 1 1
14 {} {0.325626763212 0.234378425224 0.582607958706} Si1 2 1
14 {} {0.581815615238 0.347485917167 0.432296455901} Si2 3 1
8 {} {0.524616533964 0.490442607652 0.377070427942} O2 4 1
8 {} {0.311174694977 0.350777875502 0.698572582327} O3 5 1
14 {} {0.264072695771 0.504847394277 0.726418185891} Si3 6 1
14 {} {0.55408367477 0.653521850656 0.36807494037} Si4 7 1
1 {} {0.336538343667 0.101735961331 0.649514917387} H1 8 1
1 {} {0.207924121746 0.239592942516 0.491057220348} H2 9 1
1 {} {0.642034470277 0.274303256475 0.318876864101} H3 10 1
1 {} {0.682833871724 0.373928047894 0.538346160513} H4 11 1
1 {} {0.115481519663 0.518380545614 0.724897903751} H5 12 1
1 {} {0.322786450989 0.542014960138 0.857098535662} H6 13 1
1 {} {0.424763230084 0.717845137896 0.332241831204} H7 14 1
1 {} {0.657393964668 0.679702861968 0.26171682691} H8 15 1
1 {} {0.608166470006 0.710482850478 0.497760015874} H10 16 1
8 {} {0.325916602009 0.604285426978 0.608495630061} O 17 1
1 {} {0.264535621082 0.673069337811 0.573718770176} 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