iterations/neb0_image03_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_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 {} {0.467430704316 0.234309489155 0.483189574465} O1 1 1
14 {} {0.329818023454 0.236921444998 0.57321618678} Si1 2 1
14 {} {0.588047696541 0.335116573003 0.433725574511} Si2 3 1
8 {} {0.526392724562 0.478874881679 0.38719936967} O2 4 1
8 {} {0.325737468592 0.367421719046 0.672535888702} O3 5 1
14 {} {0.271143860902 0.517333965135 0.710430677779} Si3 6 1
14 {} {0.532688629539 0.644306952363 0.384950529374} Si4 7 1
1 {} {0.328485937469 0.114873370334 0.658435657661} H1 8 1
1 {} {0.213511290396 0.239044936217 0.480034964593} H2 9 1
1 {} {0.656073998405 0.270283455796 0.317686297408} H3 10 1
1 {} {0.682617784126 0.353848482603 0.548340986507} H4 11 1
1 {} {0.123081931154 0.51386042369 0.722241539403} H5 12 1
1 {} {0.335732794289 0.558503070829 0.837451387977} H6 13 1
1 {} {0.39682086258 0.699954774021 0.363654762031} H7 14 1
1 {} {0.617827028531 0.68704805342 0.27027364605} H8 15 1
1 {} {0.593822424037 0.694824667708 0.511780979836} H10 16 1
8 {} {0.317622966475 0.614690016239 0.586100361851} O 17 1
1 {} {0.30322998662 0.711301678139 0.589809623144} 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