iterations/neb0_image03_iter106.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 {} {0.466489827447 0.237940857894 0.485662292064} O1 1 1
14 {} {0.328902596332 0.235602661937 0.574690164304} Si1 2 1
14 {} {0.586741083105 0.337719949875 0.434655231713} Si2 3 1
8 {} {0.526389405186 0.481499528981 0.385052620883} O2 4 1
8 {} {0.324549634857 0.363402395663 0.67742577394} O3 5 1
14 {} {0.269808886549 0.513884753301 0.713769040302} Si3 6 1
14 {} {0.536851448207 0.645877232397 0.38067649984} Si4 7 1
1 {} {0.330070090885 0.111267394807 0.656221321087} H1 8 1
1 {} {0.211775014803 0.239108125072 0.48251627544} H2 9 1
1 {} {0.651626858364 0.271409310705 0.318907340522} H3 10 1
1 {} {0.683508103113 0.357474829554 0.546757751625} H4 11 1
1 {} {0.120860249256 0.514947988623 0.723221688789} H5 12 1
1 {} {0.333559986384 0.555847498598 0.8413638846} H6 13 1
1 {} {0.404068232348 0.70770695291 0.356052018741} H7 14 1
1 {} {0.626205020335 0.683521840926 0.267614567372} H8 15 1
1 {} {0.592968459992 0.698405571986 0.50814845223} H10 16 1
8 {} {0.31963359278 0.611826014233 0.58890173262} O 17 1
1 {} {0.296077638244 0.705075063953 0.58942131421} 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