iterations/neb0_image03_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_image03

@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 {} {0.457826535997 0.264460783356 0.484257726409} O1 1 1
14 {} {0.324788170356 0.240893667458 0.575948066025} Si1 2 1
14 {} {0.588441807654 0.347611234718 0.430848752319} Si2 3 1
8 {} {0.543238966549 0.492942548067 0.371120618272} O2 4 1
8 {} {0.304177044292 0.360915415275 0.685926465806} O3 5 1
14 {} {0.251079101736 0.508733815136 0.733541468288} Si3 6 1
14 {} {0.565700005009 0.655806770728 0.368709996498} Si4 7 1
1 {} {0.341848835668 0.113888948523 0.650273844411} H1 8 1
1 {} {0.206381919417 0.237034212333 0.485609182485} H2 9 1
1 {} {0.648660439707 0.269198989544 0.320409387168} H3 10 1
1 {} {0.683365209897 0.367031701193 0.544198666336} H4 11 1
1 {} {0.10267900818 0.499853277455 0.751167342424} H5 12 1
1 {} {0.317998484799 0.544966974837 0.860603024622} H6 13 1
1 {} {0.431484716411 0.718581238348 0.353792187323} H7 14 1
1 {} {0.649813214554 0.693223065847 0.251034255119} H8 15 1
1 {} {0.629566035588 0.701789630436 0.495187294406} H10 16 1
8 {} {0.297998694568 0.626516543721 0.629563520572} O 17 1
1 {} {0.265037910366 0.629069199313 0.538865781513} 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