iterations/neb0_image06_iter231.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 {} {0.474746460871 0.230450879314 0.489147021225} O1 1 1
14 {} {0.330151694789 0.216036270821 0.565356666605} Si1 2 1
14 {} {0.608675825429 0.321669101113 0.462287719148} Si2 3 1
8 {} {0.577882707149 0.48014099333 0.486118750442} O2 4 1
8 {} {0.2898550489 0.350408155767 0.650822676637} O3 5 1
14 {} {0.284042422508 0.515178845316 0.64966135909} Si3 6 1
14 {} {0.490283269014 0.613171434449 0.448540398656} Si4 7 1
1 {} {0.333701235193 0.105120118704 0.663581278625} H1 8 1
1 {} {0.226731086352 0.19028321698 0.461986312294} H2 9 1
1 {} {0.648671509064 0.306497226722 0.320011971373} H3 10 1
1 {} {0.713565828681 0.28986099866 0.561343693794} H4 11 1
1 {} {0.146097755004 0.547044932137 0.697582989638} H5 12 1
1 {} {0.385530139033 0.57451237179 0.74031678712} H6 13 1
1 {} {0.388217337249 0.811716026844 0.528254269813} H7 14 1
1 {} {0.470595023393 0.645245979378 0.304776452573} H8 15 1
1 {} {0.590789847379 0.718684910864 0.493696953517} H10 16 1
8 {} {0.329760584125 0.576768929657 0.501634918957} O 17 1
1 {} {0.320788164993 0.779727560394 0.505937940103} 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
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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
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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