iterations/neb0_image01_iter277.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 {} {0.461124311146 0.260063123317 0.480691574224} O1 1 1
14 {} {0.327056028614 0.247785477409 0.574194146803} Si1 2 1
14 {} {0.594082814303 0.34007856674 0.426586167274} Si2 3 1
8 {} {0.551766225258 0.479088614963 0.350703098462} O2 4 1
8 {} {0.322700260753 0.36679100112 0.687221873643} O3 5 1
14 {} {0.253704602831 0.510537899704 0.731276894665} Si3 6 1
14 {} {0.541198373453 0.643293817648 0.358778935152} Si4 7 1
1 {} {0.334154471099 0.116548323805 0.644635467206} H1 8 1
1 {} {0.206964755253 0.256110300367 0.485457328622} H2 9 1
1 {} {0.660653259541 0.252219455529 0.326893578972} H3 10 1
1 {} {0.682625877743 0.372447474238 0.542457233032} H4 11 1
1 {} {0.106440663725 0.493072196861 0.74346692346} H5 12 1
1 {} {0.319297104918 0.55048675006 0.858957921711} H6 13 1
1 {} {0.409789439312 0.684504470476 0.30227883466} H7 14 1
1 {} {0.653068301699 0.704691614432 0.281532378308} H8 15 1
1 {} {0.550818425078 0.689441079592 0.501470756766} H10 16 1
8 {} {0.275243779573 0.628236545125 0.616220778887} O 17 1
1 {} {0.359397224139 0.677120906822 0.618233999549} 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