iterations/neb0_image04_iter215.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image04

@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 {} {0.465310717618 0.256734833354 0.488649395738} O1 1 1
14 {} {0.325921642942 0.228991169253 0.570037459876} Si1 2 1
14 {} {0.593172711405 0.348934597773 0.445167401837} Si2 3 1
8 {} {0.54811863114 0.503300804867 0.420702418534} O2 4 1
8 {} {0.290913460386 0.348522622076 0.677205855635} O3 5 1
14 {} {0.249413983366 0.505323784909 0.703716903709} Si3 6 1
14 {} {0.570240474693 0.664473012552 0.399770584835} Si4 7 1
1 {} {0.341699063277 0.102885406588 0.648309487697} H1 8 1
1 {} {0.216246277367 0.216908279719 0.469532367086} H2 9 1
1 {} {0.646659524652 0.291139632173 0.319896796043} H3 10 1
1 {} {0.696027607135 0.345136851943 0.552335196745} H4 11 1
1 {} {0.106733934783 0.516479625539 0.747613370943} H5 12 1
1 {} {0.343793827566 0.557791665167 0.80660691401} H6 13 1
1 {} {0.44154497791 0.732885038173 0.425275478509} H7 14 1
1 {} {0.612459889648 0.69086614297 0.259802249925} H8 15 1
1 {} {0.675956370026 0.713863888664 0.492431363791} H10 16 1
8 {} {0.269473871531 0.584540764074 0.559874183616} O 17 1
1 {} {0.216399039339 0.663739740496 0.544130724991} 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