iterations/neb0_image01_iter276.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image01

@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 {} {0.461230631592 0.259936216542 0.480565570253} O1 1 1
14 {} {0.327051013808 0.247918353992 0.573990131711} Si1 2 1
14 {} {0.594206536823 0.339937341115 0.426624914325} Si2 3 1
8 {} {0.551964472193 0.479061134804 0.350660106492} O2 4 1
8 {} {0.322744975887 0.367058944609 0.686915347503} O3 5 1
14 {} {0.253785213657 0.510671122038 0.731331870925} Si3 6 1
14 {} {0.541060799543 0.643165912567 0.358847474827} Si4 7 1
1 {} {0.333965393198 0.116817727477 0.64454658293} H1 8 1
1 {} {0.207072869368 0.256183132065 0.485198554083} H2 9 1
1 {} {0.660770042651 0.252116207829 0.326961466586} H3 10 1
1 {} {0.682705934298 0.372339679268 0.542506589335} H4 11 1
1 {} {0.106525870591 0.493173282119 0.743711010001} H5 12 1
1 {} {0.319437743049 0.550045309481 0.859173023992} H6 13 1
1 {} {0.409620296473 0.6843861507 0.302568931537} H7 14 1
1 {} {0.652692464893 0.704775311464 0.281389444024} H8 15 1
1 {} {0.550951363394 0.689317080475 0.501564538716} H10 16 1
8 {} {0.274999584607 0.628466660264 0.616557057845} O 17 1
1 {} {0.359300711793 0.677148057898 0.617945276376} 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
16 5 0 0
4 1 0 0
3 2 0 0
17 16 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 16 5 {0 0 0} 0
4 4 1 {0 0 0} 0
5 3 2 {0 0 0} 0
6 16 17 {0 0 0} 0
7 5 11 {0 0 0} 0
8 7 1 {0 0 0} 0
9 8 1 {0 0 0} 0
10 6 3 {0 0 0} 0
11 5 4 {0 0 0} 0
12 10 2 {0 0 0} 0
13 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