iterations/neb0_image04_iter279.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image04

@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 {} {0.468077600217 0.261766168083 0.492147868416} O1 1 1
14 {} {0.32611816172 0.23032963818 0.567208622416} Si1 2 1
14 {} {0.600087726057 0.348099019548 0.4495839815} Si2 3 1
8 {} {0.56345268269 0.506218801806 0.433522812788} O2 4 1
8 {} {0.279402257603 0.350327564604 0.667458409348} O3 5 1
14 {} {0.23430365448 0.503896354626 0.699040965261} Si3 6 1
14 {} {0.588449270443 0.665945056221 0.403150873685} Si4 7 1
1 {} {0.34418232009 0.108802370967 0.649802516935} H1 8 1
1 {} {0.223575690881 0.212960996107 0.462360968407} H2 9 1
1 {} {0.649804762038 0.296809080943 0.318445849628} H3 10 1
1 {} {0.702659974472 0.33170736251 0.556892831843} H4 11 1
1 {} {0.107352710395 0.50207264021 0.77731874143} H5 12 1
1 {} {0.342165426836 0.572107233985 0.776199857286} H6 13 1
1 {} {0.469113091743 0.741903753912 0.447968351984} H7 14 1
1 {} {0.6096294724 0.684541310053 0.256464269072} H8 15 1
1 {} {0.708896426539 0.713590200985 0.478400930517} H10 16 1
8 {} {0.21509966447 0.576359628569 0.551427918583} O 17 1
1 {} {0.177715034794 0.665080567322 0.543662554883} 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
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
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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
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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