iterations/neb0_image04_iter112.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 {} {0.467023276233 0.235149500589 0.490094653404} O1 1 1
14 {} {0.328338300874 0.228363885801 0.576983435077} Si1 2 1
14 {} {0.583723380614 0.340781545119 0.441228143354} Si2 3 1
8 {} {0.519598045664 0.486907815019 0.403897699398} O2 4 1
8 {} {0.320507953402 0.355968043479 0.68110553866} O3 5 1
14 {} {0.278531372894 0.513035227731 0.700799406785} Si3 6 1
14 {} {0.530871255449 0.65204353146 0.400758853571} Si4 7 1
1 {} {0.330274071982 0.102574721436 0.656103453952} H1 8 1
1 {} {0.210845164902 0.232117237063 0.485479944857} H2 9 1
1 {} {0.644390539983 0.282914861071 0.318937193501} H3 10 1
1 {} {0.68412477628 0.35242608957 0.551204371958} H4 11 1
1 {} {0.130697465832 0.531266605803 0.694021389584} H5 12 1
1 {} {0.341616387582 0.559711059893 0.826838656708} H6 13 1
1 {} {0.405840679877 0.734780509462 0.395127297281} H7 14 1
1 {} {0.593676784297 0.682749903108 0.270397313775} H8 15 1
1 {} {0.607390250728 0.701617862692 0.517641328284} H10 16 1
8 {} {0.341478512427 0.60293356836 0.577711867036} O 17 1
1 {} {0.291157871162 0.677175969967 0.542727444449} 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
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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