iterations/neb0_image04_iter182.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 {} {0.466341020575 0.252058714792 0.488235475921} O1 1 1
14 {} {0.326147114863 0.229821661103 0.570557543225} Si1 2 1
14 {} {0.592335031989 0.346234459611 0.442791322842} Si2 3 1
8 {} {0.542060649775 0.498712701872 0.41434492347} O2 4 1
8 {} {0.295322798561 0.350504392667 0.677155971213} O3 5 1
14 {} {0.255485064122 0.507286579582 0.705498068268} Si3 6 1
14 {} {0.560059757932 0.661321871285 0.398775256711} Si4 7 1
1 {} {0.339204582276 0.105562444873 0.651424164279} H1 8 1
1 {} {0.214987227614 0.219377716748 0.471550624676} H2 9 1
1 {} {0.647979990789 0.290968480209 0.316561957606} H3 10 1
1 {} {0.691684045241 0.344870433461 0.553512176984} H4 11 1
1 {} {0.111473830104 0.517393566198 0.741439882085} H5 12 1
1 {} {0.340830167439 0.555223643617 0.817423923346} H6 13 1
1 {} {0.431183723708 0.733021841756 0.418723949094} H7 14 1
1 {} {0.608897063979 0.691453362025 0.260741214286} H8 15 1
1 {} {0.657700438825 0.711551268573 0.500132992163} H10 16 1
8 {} {0.289174896797 0.590386787076 0.56688973532} O 17 1
1 {} {0.239218634855 0.666767932495 0.535298901157} 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