iterations/neb0_image01_iter86.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 {} {0.467712902628 0.241819838247 0.473259714499} O1 1 1
14 {} {0.328301143462 0.249254118731 0.559888452205} Si1 2 1
14 {} {0.598306055227 0.331765029447 0.43014716182} Si2 3 1
8 {} {0.551660921197 0.475407700549 0.366938924363} O2 4 1
8 {} {0.331479284947 0.379780196512 0.659217647329} O3 5 1
14 {} {0.263169211239 0.515403393561 0.722990812629} Si3 6 1
14 {} {0.530747639871 0.638414737711 0.373324392479} Si4 7 1
1 {} {0.319784987071 0.126036941893 0.642770390521} H1 8 1
1 {} {0.213361488849 0.259634639671 0.465674219899} H2 9 1
1 {} {0.671298727432 0.256532969213 0.325053457945} H3 10 1
1 {} {0.682455971644 0.356301544656 0.550633497707} H4 11 1
1 {} {0.119043242032 0.489097718596 0.747182653947} H5 12 1
1 {} {0.339395249479 0.54691132282 0.846763259907} H6 13 1
1 {} {0.388688983505 0.670511899543 0.344115563727} H7 14 1
1 {} {0.620366789034 0.703290669969 0.273545378858} H8 15 1
1 {} {0.565542961199 0.690229707871 0.509876543905} H10 16 1
8 {} {0.268435076973 0.643992167305 0.620193765501} O 17 1
1 {} {0.350335507464 0.69813334008 0.61948215951} 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