iterations/neb0_image01_iter275.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 {} {0.461322112823 0.260142771424 0.480554900587} O1 1 1
14 {} {0.327043832528 0.247884082498 0.573975562243} Si1 2 1
14 {} {0.594207436213 0.339888393345 0.426646897707} Si2 3 1
8 {} {0.552106700525 0.479121072141 0.350409952515} O2 4 1
8 {} {0.322605828924 0.367053990669 0.687225105548} O3 5 1
14 {} {0.253834005849 0.510623613458 0.731371253603} Si3 6 1
14 {} {0.541009446612 0.643158363091 0.358687526401} Si4 7 1
1 {} {0.334010100876 0.116846518775 0.644395206952} H1 8 1
1 {} {0.207058304466 0.256168930469 0.485334859692} H2 9 1
1 {} {0.660666997119 0.251995344721 0.32700360565} H3 10 1
1 {} {0.68275982835 0.372465087552 0.542497503332} H4 11 1
1 {} {0.106481132501 0.493357145711 0.74370562173} H5 12 1
1 {} {0.3193396068 0.549878575833 0.859494347183} H6 13 1
1 {} {0.409778840843 0.684509822148 0.302163564823} H7 14 1
1 {} {0.652860191527 0.704782020243 0.281473986642} H8 15 1
1 {} {0.550828123807 0.689257064429 0.501482640617} H10 16 1
8 {} {0.274905243888 0.628271388332 0.616631331247} O 17 1
1 {} {0.359268182222 0.67711343915 0.618004026731} 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