iterations/neb0_image02_iter96.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 {} {0.467769659712 0.237728306135 0.478510374271} O1 1 1
14 {} {0.329336953236 0.243121734955 0.566754492289} Si1 2 1
14 {} {0.594009649168 0.332095015633 0.431982028123} Si2 3 1
8 {} {0.540256028429 0.475730594174 0.374516232046} O2 4 1
8 {} {0.331114097871 0.374399486734 0.665234344124} O3 5 1
14 {} {0.264574616451 0.516265964807 0.715467301799} Si3 6 1
14 {} {0.532154649323 0.640140344966 0.377784587075} Si4 7 1
1 {} {0.325088912783 0.12054949609 0.651220976853} H1 8 1
1 {} {0.213476846091 0.248830619147 0.473071982008} H2 9 1
1 {} {0.664123948984 0.260886022996 0.322409607568} H3 10 1
1 {} {0.68370992148 0.354602299932 0.548756578343} H4 11 1
1 {} {0.118777826799 0.495975182182 0.73755564601} H5 12 1
1 {} {0.337613149741 0.558565974042 0.838120878323} H6 13 1
1 {} {0.39163691736 0.684386039038 0.354084795277} H7 14 1
1 {} {0.619829497856 0.696479342988 0.271260384259} H8 15 1
1 {} {0.577765340929 0.691172923733 0.510971307622} H10 16 1
8 {} {0.27907154779 0.633875161518 0.599661112128} O 17 1
1 {} {0.339776543705 0.707713472417 0.613695374031} 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