iterations/neb0_image01_iter35.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 {} {0.467628010462 0.241497319271 0.47218180798} O1 1 1
14 {} {0.328489310698 0.249679616502 0.5587877821} Si1 2 1
14 {} {0.598808986239 0.331702514623 0.431068934716} Si2 3 1
8 {} {0.551607738442 0.475518694879 0.368638771312} O2 4 1
8 {} {0.333731660633 0.379381737919 0.65845387065} O3 5 1
14 {} {0.267047083133 0.515055435906 0.723838649465} Si3 6 1
14 {} {0.529731512624 0.639106180087 0.373020206696} Si4 7 1
1 {} {0.318452332269 0.125077854761 0.63955259289} H1 8 1
1 {} {0.214307410138 0.260562484697 0.463948611067} H2 9 1
1 {} {0.672431044471 0.253119265211 0.328969883876} H3 10 1
1 {} {0.683905816104 0.351627224638 0.551683456644} H4 11 1
1 {} {0.122648183602 0.492210196018 0.745329895796} H5 12 1
1 {} {0.341263514071 0.538300371585 0.850779026773} H6 13 1
1 {} {0.388345637185 0.674329575841 0.34473688914} H7 14 1
1 {} {0.616533554805 0.704770134664 0.269970644739} H8 15 1
1 {} {0.56166177135 0.688846351257 0.511311457176} H10 16 1
8 {} {0.269775246931 0.644387041108 0.620960770239} O 17 1
1 {} {0.343717325187 0.707345946719 0.617824735961} 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