./iterations/neb0_image04_iter108.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 {} {0.467435729282 0.235218682588 0.490257572438} O1 1 1
14 {} {0.328441835672 0.228140648478 0.577093684328} Si1 2 1
14 {} {0.583282279947 0.341039196431 0.441455949714} Si2 3 1
8 {} {0.519393853451 0.48634305248 0.40347537248} O2 4 1
8 {} {0.320910109428 0.355674402559 0.681485171839} O3 5 1
14 {} {0.278423956041 0.513182471679 0.701056483653} Si3 6 1
14 {} {0.531325273204 0.652180874202 0.400434592406} Si4 7 1
1 {} {0.330190028263 0.101998861895 0.655845025508} H1 8 1
1 {} {0.210660715947 0.232247307575 0.485546427293} H2 9 1
1 {} {0.643972699258 0.283468088265 0.319382504998} H3 10 1
1 {} {0.684009963239 0.352161396023 0.551124627173} H4 11 1
1 {} {0.130709686969 0.531627415443 0.693144190035} H5 12 1
1 {} {0.342061921883 0.55972702225 0.826766946601} H6 13 1
1 {} {0.406017201725 0.735166068046 0.394958471817} H7 14 1
1 {} {0.593807651038 0.682583006666 0.270327400931} H8 15 1
1 {} {0.606371712084 0.70176899095 0.51758542557} H10 16 1
8 {} {0.341901941106 0.60256480978 0.578228576529} O 17 1
1 {} {0.291169533057 0.677425643854 0.542889566966} 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