iterations/neb0_image01_iter95.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 {} {0.467421685663 0.242421995394 0.473371690306} O1 1 1
14 {} {0.328077829935 0.249404610544 0.560134658208} Si1 2 1
14 {} {0.598258900711 0.331991351772 0.430207467847} Si2 3 1
8 {} {0.552111820428 0.475490714484 0.366168340436} O2 4 1
8 {} {0.331696051322 0.380011214605 0.659620971824} O3 5 1
14 {} {0.26277423188 0.515060353158 0.723677734635} Si3 6 1
14 {} {0.531356359235 0.638523021607 0.372716333618} Si4 7 1
1 {} {0.320003840358 0.126013334783 0.642808246877} H1 8 1
1 {} {0.213433233441 0.259482246839 0.465509782925} H2 9 1
1 {} {0.671177600435 0.256004074314 0.325647069614} H3 10 1
1 {} {0.682953792123 0.356322107503 0.550379157815} H4 11 1
1 {} {0.118160980336 0.489390783687 0.747658537951} H5 12 1
1 {} {0.338846400426 0.546364394313 0.847770018803} H6 13 1
1 {} {0.389130619505 0.671479901754 0.342926693894} H7 14 1
1 {} {0.620893774195 0.703779575926 0.273148274492} H8 15 1
1 {} {0.564757419428 0.689744364159 0.509622395302} H10 16 1
8 {} {0.268338377644 0.64382899488 0.621076266895} O 17 1
1 {} {0.350693222021 0.697204905052 0.618614352652} 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