iterations/neb0_image04_iter244.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image04

@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 {} {0.464989497105 0.260978029285 0.491316074635} O1 1 1
14 {} {0.324537597928 0.229214643013 0.56916994415} Si1 2 1
14 {} {0.596382520679 0.348274907019 0.447142325809} Si2 3 1
8 {} {0.553941811144 0.505118355826 0.425750776825} O2 4 1
8 {} {0.286344721981 0.346993748227 0.676459634324} O3 5 1
14 {} {0.244316324025 0.503339839874 0.701481896387} Si3 6 1
14 {} {0.577717407023 0.666105355797 0.399802161134} Si4 7 1
1 {} {0.343175513139 0.104287559165 0.646135154593} H1 8 1
1 {} {0.217790712289 0.21459512906 0.467239062008} H2 9 1
1 {} {0.647982123918 0.290253002742 0.31860334149} H3 10 1
1 {} {0.700769667145 0.341490096068 0.555307051764} H4 11 1
1 {} {0.106345136835 0.511437141195 0.757365029941} H5 12 1
1 {} {0.344070878201 0.559814973672 0.796201030257} H6 13 1
1 {} {0.451402952545 0.738300134962 0.433868714614} H7 14 1
1 {} {0.615049528362 0.690418666835 0.257259306437} H8 15 1
1 {} {0.690260445549 0.716174228869 0.485643051946} H10 16 1
8 {} {0.24653878053 0.580888998936 0.555120010289} O 17 1
1 {} {0.198470347578 0.664833019277 0.547193657141} 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