iterations/neb0_image01_iter58.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image01

@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 {} {0.467726034176 0.240385309875 0.472362932774} O1 1 1
14 {} {0.328401633753 0.248993696577 0.559109875922} Si1 2 1
14 {} {0.598438876357 0.331341990938 0.430909058607} Si2 3 1
8 {} {0.551645265582 0.475198267602 0.368309288808} O2 4 1
8 {} {0.333428102081 0.37964944215 0.658250965131} O3 5 1
14 {} {0.264904225441 0.514940682222 0.722811827466} Si3 6 1
14 {} {0.529638220093 0.637979671988 0.374277839328} Si4 7 1
1 {} {0.31930441591 0.125275081426 0.641551656} H1 8 1
1 {} {0.213199540433 0.260224555411 0.465016317653} H2 9 1
1 {} {0.671166517665 0.256541143216 0.325429147979} H3 10 1
1 {} {0.682815779549 0.355510601994 0.551465124578} H4 11 1
1 {} {0.120116572574 0.49109311082 0.745880073708} H5 12 1
1 {} {0.341220527633 0.544379235072 0.847099017751} H6 13 1
1 {} {0.387582639462 0.670373819235 0.345661996363} H7 14 1
1 {} {0.618342254365 0.702950151294 0.273639434157} H8 15 1
1 {} {0.565593619326 0.690592144931 0.510234254542} H10 16 1
8 {} {0.270080813337 0.644267886842 0.61946500663} O 17 1
1 {} {0.346481110732 0.702821162446 0.61958417092} 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
12 5 0 0
1 0 0 0
2 0 0 0
16 5 0 0
4 1 0 0
3 2 0 0
17 16 0 0
11 5 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 12 5 {0 0 0} 0
1 0 1 {0 0 0} 0
2 0 2 {0 0 0} 0
3 16 5 {0 0 0} 0
4 4 1 {0 0 0} 0
5 3 2 {0 0 0} 0
6 16 17 {0 0 0} 0
7 5 11 {0 0 0} 0
8 7 1 {0 0 0} 0
9 8 1 {0 0 0} 0
10 6 3 {0 0 0} 0
11 5 4 {0 0 0} 0
12 10 2 {0 0 0} 0
13 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