iterations/neb0_image04_iter222.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 {} {0.465079089052 0.259207380212 0.488860143046} O1 1 1
14 {} {0.325664847214 0.229129065051 0.569255835443} Si1 2 1
14 {} {0.594531467058 0.348811633322 0.446201471779} Si2 3 1
8 {} {0.551969912477 0.504077787876 0.423084720948} O2 4 1
8 {} {0.288663392703 0.347931721653 0.676967065222} O3 5 1
14 {} {0.246037544458 0.504432333219 0.703526177957} Si3 6 1
14 {} {0.574245597076 0.6650079576 0.40030584204} Si4 7 1
1 {} {0.342807150625 0.103243837548 0.64701968064} H1 8 1
1 {} {0.217066389579 0.215428449425 0.467698443703} H2 9 1
1 {} {0.647037564991 0.291285093432 0.320882553841} H3 10 1
1 {} {0.697902895707 0.34413458777 0.552215911457} H4 11 1
1 {} {0.10467561698 0.514558140641 0.752749120999} H5 12 1
1 {} {0.344764774237 0.558244132405 0.802108862521} H6 13 1
1 {} {0.445976433039 0.734183285986 0.428636244767} H7 14 1
1 {} {0.614394527101 0.691357794481 0.258892548652} H8 15 1
1 {} {0.684244211326 0.715133141787 0.488423104731} H10 16 1
8 {} {0.257871415927 0.581981643954 0.557829549208} O 17 1
1 {} {0.207153158939 0.664369861754 0.546400906099} 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