iterations/neb0_image05_iter281.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image05

@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 {} {0.47095220403 0.274584260756 0.492733956741} O1 1 1
14 {} {0.325045498973 0.235846181193 0.557233561198} Si1 2 1
14 {} {0.614552476569 0.349315077308 0.475398661444} Si2 3 1
8 {} {0.608199580083 0.504878095581 0.528409071373} O2 4 1
8 {} {0.248611736896 0.36466164498 0.621892956406} O3 5 1
14 {} {0.231850899409 0.525695800725 0.650950812115} Si3 6 1
14 {} {0.580678377692 0.655083796528 0.464476847472} Si4 7 1
1 {} {0.343659638265 0.140170379227 0.668444467321} H1 8 1
1 {} {0.242857842439 0.177879018972 0.447214914529} H2 9 1
1 {} {0.645634295394 0.349733544419 0.329501065578} H3 10 1
1 {} {0.715030892654 0.277353327586 0.558141844192} H4 11 1
1 {} {0.128330148346 0.548357207158 0.753396228644} H5 12 1
1 {} {0.364844870729 0.572873618281 0.701638414565} H6 13 1
1 {} {0.543294092811 0.746353093011 0.575644730182} H7 14 1
1 {} {0.469151288347 0.648831666185 0.364822381556} H8 15 1
1 {} {0.701093373857 0.701618287027 0.391739774763} H10 16 1
8 {} {0.17194403497 0.607056436264 0.519824536567} O 17 1
1 {} {0.204354809264 0.592226710739 0.429593997107} 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
15 6 0 0
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