./iterations/neb0_image03_iter85.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image03

@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 {} {0.467446144392 0.234260820458 0.483142000993} O1 1 1
14 {} {0.329841400078 0.236965331235 0.573195383674} Si1 2 1
14 {} {0.588077704477 0.335068037111 0.433700683242} Si2 3 1
8 {} {0.526407514153 0.478860226831 0.387234574368} O2 4 1
8 {} {0.325732665037 0.367464313842 0.672396993332} O3 5 1
14 {} {0.271152552798 0.517319551284 0.71047268248} Si3 6 1
14 {} {0.532650249846 0.644284552171 0.385048436886} Si4 7 1
1 {} {0.328453414792 0.114953799532 0.658460820153} H1 8 1
1 {} {0.213551716709 0.239057900942 0.480020325087} H2 9 1
1 {} {0.656166189084 0.270204632739 0.317658797949} H3 10 1
1 {} {0.682610915218 0.353791647346 0.548376972956} H4 11 1
1 {} {0.123160306228 0.513836450343 0.722207942932} H5 12 1
1 {} {0.335759490743 0.558537877388 0.837393246808} H6 13 1
1 {} {0.396686717939 0.699819511323 0.363805807472} H7 14 1
1 {} {0.617634657231 0.68710951936 0.270341975614} H8 15 1
1 {} {0.593803145912 0.694739995521 0.511820753876} H10 16 1
8 {} {0.317618247276 0.615024173659 0.585953592191} O 17 1
1 {} {0.303333079847 0.711219612832 0.58982701782} 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