iterations/neb0_image02_iter294.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image02

@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 {} {0.453344640359 0.268303007204 0.482817001924} O1 1 1
14 {} {0.325252086141 0.242024154464 0.58091915837} Si1 2 1
14 {} {0.584833504604 0.348241203147 0.427681426283} Si2 3 1
8 {} {0.54079740924 0.493237594831 0.365538144193} O2 4 1
8 {} {0.310660105019 0.359106220032 0.694105679387} O3 5 1
14 {} {0.240417295915 0.502481161235 0.733881375419} Si3 6 1
14 {} {0.565639738412 0.655852197629 0.357135292249} Si4 7 1
1 {} {0.347389549754 0.113203539868 0.650618051546} H1 8 1
1 {} {0.203562988941 0.23845737852 0.495756123334} H2 9 1
1 {} {0.644651832374 0.267359399127 0.319003122212} H3 10 1
1 {} {0.68109676292 0.371376646976 0.538986045588} H4 11 1
1 {} {0.0953590110655 0.483218967903 0.756198648285} H5 12 1
1 {} {0.310582232043 0.551085016578 0.855509426735} H6 13 1
1 {} {0.436825353488 0.720257019384 0.317027534367} H7 14 1
1 {} {0.67195985728 0.688575910245 0.257673929192} H8 15 1
1 {} {0.604864909176 0.707802435235 0.492414554026} H10 16 1
8 {} {0.252335357148 0.612740235177 0.611236807021} O 17 1
1 {} {0.340513873204 0.649196206235 0.594555273623} 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
14 6 0 0
16 5 0 2
15 6 0 0
4 1 0 0
3 2 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 14 6 {0 0 0} 0
4 16 5 {0 0 0} 0
5 15 6 {0 0 0} 0
6 4 1 {0 0 0} 0
7 3 2 {0 0 0} 0
8 5 11 {0 0 0} 0
9 7 1 {0 0 0} 0
10 8 1 {0 0 0} 0
11 6 3 {0 0 0} 0
12 5 4 {0 0 0} 0
13 10 2 {0 0 0} 0
14 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