iterations/neb0_image07_iter66.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image07

@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 {} {0.470530224115 0.219324421681 0.484644623081} O1 1 1
14 {} {0.332377894166 0.224816566443 0.573960264476} Si1 2 1
14 {} {0.599211161542 0.312942737017 0.443320234949} Si2 3 1
8 {} {0.550478340865 0.463418460898 0.403413240664} O2 4 1
8 {} {0.331159722614 0.355204543187 0.674830280534} O3 5 1
14 {} {0.298388966725 0.515966398808 0.680005033814} Si3 6 1
14 {} {0.501353220151 0.610289440451 0.455422512947} Si4 7 1
1 {} {0.327000243397 0.10338237845 0.659268650499} H1 8 1
1 {} {0.216353848703 0.233527479208 0.480493809189} H2 9 1
1 {} {0.662362284163 0.254779868437 0.322861702003} H3 10 1
1 {} {0.692210867807 0.326866979845 0.558372646139} H4 11 1
1 {} {0.15197588612 0.538376293262 0.671948944529} H5 12 1
1 {} {0.354778765049 0.571180602569 0.805573115876} H6 13 1
1 {} {0.348690920889 0.81462711087 0.420502098919} H7 14 1
1 {} {0.481984772672 0.684369697401 0.328984932732} H8 15 1
1 {} {0.602647149441 0.679653205503 0.540014078845} H10 16 1
8 {} {0.36795349603 0.587923817676 0.550451475766} O 17 1
1 {} {0.320628377657 0.775867963343 0.476990316015} 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
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2 0 0 0
14 6 0 0
16 5 0 2
15 6 0 0
4 1 0 0
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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
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3 16 5 {0 0 0} 0
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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