iterations/neb0_image08_iter280.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image08

@Columns AsymmetricAtom
	AtomicNumber	int	0
	Connections	string	{{}}
	Fractional	double	{{0.0 0.0 0.0}}
	Name	string	{{}}
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	WyckoffPosition	int	-1
@end
@data
8 {} {0.474048033518 0.214555156236 0.493500947657} O1 1 1
14 {} {0.333445005589 0.215438234962 0.578773021279} Si1 2 1
14 {} {0.612410058309 0.293885696693 0.453427564305} Si2 3 1
8 {} {0.58617960572 0.453640195632 0.428351915606} O2 4 1
8 {} {0.315786417035 0.352711766962 0.667947083185} O3 5 1
14 {} {0.297352970097 0.515765221226 0.660212061521} Si3 6 1
14 {} {0.506910795644 0.596321540557 0.444116686699} Si4 7 1
1 {} {0.335111788411 0.102096586116 0.674524138634} H1 8 1
1 {} {0.221981871586 0.205140882034 0.480411183442} H2 9 1
1 {} {0.66334742583 0.236524077262 0.327023647667} H3 10 1
1 {} {0.710142128666 0.278052412132 0.564118729402} H4 11 1
1 {} {0.152767746013 0.549736351402 0.659407890457} H5 12 1
1 {} {0.367755860054 0.574096973663 0.777267992906} H6 13 1
1 {} {0.316059971748 0.916717403275 0.47330831199} H7 14 1
1 {} {0.475879057741 0.650505995124 0.309824074649} H8 15 1
1 {} {0.593850274692 0.688941862871 0.521748373567} H10 16 1
8 {} {0.363215987688 0.576070347216 0.521538320477} O 17 1
1 {} {0.283841164801 0.852317154779 0.495555818942} 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
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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
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}}
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@end
@data
0 12 5 {0 0 0} 0
1 0 1 {0 0 0} 0
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5 15 6 {0 0 0} 0
6 4 1 {0 0 0} 0
7 3 2 {0 0 0} 0
8 5 11 {0 0 0} 0
9 7 1 {0 0 0} 0
10 8 1 {0 0 0} 0
11 6 3 {0 0 0} 0
12 5 4 {0 0 0} 0
13 10 2 {0 0 0} 0
14 9 2 {0 0 0} 0
@end
@Columns Subset
	Color	string	{{#65d9f0}}
	Criteria	string	{{}}
	DisplayLine	int	0
	IeqJ	int	1
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	Length	int	1
	Name	string	{{}}
	Table	string	{{}}
	Type	string	atom
	UseColor	int	0
@end
@data
@end