iterations/neb0_image01_iter254.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 {} {0.462511031083 0.259812017305 0.479806597697} O1 1 1
14 {} {0.327315558838 0.249116238404 0.571710497542} Si1 2 1
14 {} {0.59552880601 0.338782226614 0.42617605805} Si2 3 1
8 {} {0.554868164283 0.477957911011 0.349474997286} O2 4 1
8 {} {0.321579658179 0.369521138395 0.683396462644} O3 5 1
14 {} {0.253875805016 0.511021848683 0.732985497413} Si3 6 1
14 {} {0.540380568625 0.641538756454 0.358567418516} Si4 7 1
1 {} {0.332059271122 0.119540378961 0.644138472549} H1 8 1
1 {} {0.20843402701 0.258178460155 0.482580758786} H2 9 1
1 {} {0.662574691266 0.251410007759 0.326866631476} H3 10 1
1 {} {0.682738331722 0.371854946448 0.54230015449} H4 11 1
1 {} {0.107091919462 0.494201858694 0.746764471341} H5 12 1
1 {} {0.320944186038 0.547225726426 0.860807796539} H6 13 1
1 {} {0.407184423606 0.681410559462 0.305467776402} H7 14 1
1 {} {0.649999002782 0.705824173585 0.280795483561} H8 15 1
1 {} {0.552370584844 0.68703124319 0.501085983796} H10 16 1
8 {} {0.27179756237 0.632517616705 0.622211652175} O 17 1
1 {} {0.358832307789 0.675572596284 0.615921182509} 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