iterations/neb0_image06_iter115.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image06

@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 {} {0.470126936428 0.227717587445 0.4909463305} O1 1 1
14 {} {0.330190794708 0.223572867436 0.575627388307} Si1 2 1
14 {} {0.599334861503 0.31953016156 0.449090977193} Si2 3 1
8 {} {0.556367501656 0.472908716463 0.415093095413} O2 4 1
8 {} {0.322924286047 0.353260761502 0.675961765412} O3 5 1
14 {} {0.293874665994 0.515392605522 0.669113821944} Si3 6 1
14 {} {0.496113571935 0.619831273774 0.445388829661} Si4 7 1
1 {} {0.328154476 0.0994960648285 0.656862689031} H1 8 1
1 {} {0.214399169093 0.227052189517 0.482227938006} H2 9 1
1 {} {0.653262349584 0.264027765637 0.323999061833} H3 10 1
1 {} {0.697762875723 0.322077064303 0.560672501976} H4 11 1
1 {} {0.147068809088 0.53789219807 0.67161407165} H5 12 1
1 {} {0.361190367905 0.577202419861 0.78652608095} H6 13 1
1 {} {0.37682657448 0.802454675619 0.462011011777} H7 14 1
1 {} {0.490060120369 0.680452444259 0.307101135547} H8 15 1
1 {} {0.589901998273 0.698963250778 0.530522572435} H10 16 1
8 {} {0.353468906052 0.578177291471 0.528449720104} O 17 1
1 {} {0.329057831127 0.752508601055 0.499849004493} 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