iterations/neb0_image02_iter116.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 {} {0.467859388883 0.239379349272 0.480141696594} O1 1 1
14 {} {0.32964216316 0.24269051201 0.569078285242} Si1 2 1
14 {} {0.593295170703 0.333942193788 0.431907570957} Si2 3 1
8 {} {0.538269042926 0.47706799177 0.374093877231} O2 4 1
8 {} {0.328727052531 0.373084252843 0.668586980852} O3 5 1
14 {} {0.262858169524 0.515522442595 0.717121407423} Si3 6 1
14 {} {0.534863475911 0.64174057697 0.375214111101} Si4 7 1
1 {} {0.326734361107 0.119166675877 0.652360530664} H1 8 1
1 {} {0.212833702722 0.247570549042 0.476649925169} H2 9 1
1 {} {0.660926399147 0.261170277036 0.321777502479} H3 10 1
1 {} {0.684423122166 0.357922041623 0.547682088963} H4 11 1
1 {} {0.117725868211 0.495927481767 0.738007111461} H5 12 1
1 {} {0.334460483256 0.557065805916 0.840863624682} H6 13 1
1 {} {0.396209468036 0.689733813026 0.348721853449} H7 14 1
1 {} {0.626306099353 0.693662276933 0.269697738034} H8 15 1
1 {} {0.579478293666 0.692766126182 0.508684107442} H10 16 1
8 {} {0.275909228446 0.631415386955 0.599347355617} O 17 1
1 {} {0.339564621068 0.702690232253 0.61112225167} 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