iterations/neb0_image01_iter110.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 {} {0.467228051614 0.243240165178 0.473426509021} O1 1 1
14 {} {0.328077570255 0.249636208506 0.560579186948} Si1 2 1
14 {} {0.598410742262 0.332301403512 0.430121135401} Si2 3 1
8 {} {0.552765860418 0.475712006843 0.364829433087} O2 4 1
8 {} {0.331090532176 0.379926299611 0.660615450546} O3 5 1
14 {} {0.262473609202 0.514879724117 0.724855261664} Si3 6 1
14 {} {0.531679354389 0.63871661526 0.371663904741} Si4 7 1
1 {} {0.320366527526 0.125974933022 0.642928760943} H1 8 1
1 {} {0.213318792146 0.259340825136 0.466050558141} H2 9 1
1 {} {0.670631628533 0.255065525766 0.32603067134} H3 10 1
1 {} {0.683580030329 0.357122567825 0.550169152796} H4 11 1
1 {} {0.117911442312 0.49045069394 0.747858998752} H5 12 1
1 {} {0.3376690291 0.544911744525 0.849912803456} H6 13 1
1 {} {0.390038038772 0.67243414361 0.340847593987} H7 14 1
1 {} {0.622187536572 0.704375038751 0.273065090496} H8 15 1
1 {} {0.564093385564 0.689201329811 0.509388664132} H10 16 1
8 {} {0.268108815122 0.644309886834 0.621599980325} O 17 1
1 {} {0.350455182311 0.694918844519 0.61711483987} 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