iterations/neb0_image06_iter299.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image06

@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 {} {0.460923362438 0.281351840035 0.490318893378} O1 1 1
14 {} {0.317873002232 0.231910081949 0.55331934685} Si1 2 1
14 {} {0.608150883694 0.354888906177 0.480119818311} Si2 3 1
8 {} {0.593603266182 0.49998594378 0.556896034609} O2 4 1
8 {} {0.228161300825 0.351653341873 0.624865153036} O3 5 1
14 {} {0.265672182253 0.506944727182 0.667138822683} Si3 6 1
14 {} {0.497301933658 0.608662370608 0.476322576183} Si4 7 1
1 {} {0.346953025692 0.136914217234 0.662826424015} H1 8 1
1 {} {0.240295041908 0.171830642894 0.440963442613} H2 9 1
1 {} {0.633176984807 0.387793863491 0.337267783663} H3 10 1
1 {} {0.714882695689 0.272875360748 0.542177912939} H4 11 1
1 {} {0.142100054269 0.578761857774 0.717164855246} H5 12 1
1 {} {0.375049260617 0.517058778755 0.767194118792} H6 13 1
1 {} {0.419122732414 0.766503215376 0.452878336916} H7 14 1
1 {} {0.474821558041 0.584044674793 0.334284172026} H8 15 1
1 {} {0.601905782968 0.720160087058 0.469138690009} H10 16 1
8 {} {0.335626183395 0.576549817663 0.535177860077} O 17 1
1 {} {0.354466954752 0.724628600434 0.423004274427} 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