iterations/neb0_image07_iter177.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 {} {0.471360358824 0.240220857476 0.493676141966} O1 1 1
14 {} {0.332475802431 0.222287645554 0.579103688269} Si1 2 1
14 {} {0.616609654845 0.303907539461 0.451248809968} Si2 3 1
8 {} {0.599461904809 0.464273725904 0.419159695861} O2 4 1
8 {} {0.304194320701 0.348190653339 0.682335222968} O3 5 1
14 {} {0.290677839549 0.510095799121 0.655031066646} Si3 6 1
14 {} {0.495015310744 0.590657924065 0.437405584674} Si4 7 1
1 {} {0.345267845277 0.100321094536 0.662681289988} H1 8 1
1 {} {0.222043531662 0.212916351287 0.478872448979} H2 9 1
1 {} {0.664847783459 0.236431193943 0.327984962308} H3 10 1
1 {} {0.712761339141 0.282642627056 0.563427260311} H4 11 1
1 {} {0.147580650988 0.548813331372 0.657111108301} H5 12 1
1 {} {0.36879118688 0.584184629441 0.757056885992} H6 13 1
1 {} {0.347252822355 0.902809102915 0.496781895724} H7 14 1
1 {} {0.460545394861 0.647027619993 0.304372097601} H8 15 1
1 {} {0.56027019557 0.691282264995 0.526255875059} H10 16 1
8 {} {0.35334249545 0.543203140698 0.505905675571} O 17 1
1 {} {0.317587536753 0.843252311855 0.53264811307} 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
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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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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