iterations/neb0_image07_iter189.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image07

@Columns AsymmetricAtom
	AtomicNumber	int	0
	Connections	string	{{}}
	Fractional	double	{{0.0 0.0 0.0}}
	Name	string	{{}}
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@end
@data
8 {} {0.47240986496 0.237345636782 0.495206194302} O1 1 1
14 {} {0.332799701995 0.220506534454 0.579529055683} Si1 2 1
14 {} {0.615483574356 0.302747873605 0.450982012383} Si2 3 1
8 {} {0.598481536433 0.46299998073 0.420444229965} O2 4 1
8 {} {0.304902206031 0.347844827641 0.680602233026} O3 5 1
14 {} {0.291105974767 0.51028625934 0.653818126656} Si3 6 1
14 {} {0.49580677733 0.590390128743 0.436546817612} Si4 7 1
1 {} {0.345725596604 0.0998427523887 0.664205149434} H1 8 1
1 {} {0.221888353997 0.211596546981 0.480636614709} H2 9 1
1 {} {0.663794725431 0.236273785651 0.327171436971} H3 10 1
1 {} {0.712182342073 0.285927896293 0.562502286853} H4 11 1
1 {} {0.147457444632 0.549498011483 0.654838944514} H5 12 1
1 {} {0.368533286501 0.582643254527 0.759021710973} H6 13 1
1 {} {0.345740052658 0.907750959197 0.49908885291} H7 14 1
1 {} {0.465720564215 0.642158176121 0.300965399561} H8 15 1
1 {} {0.558193768099 0.691653012633 0.525456090031} H10 16 1
8 {} {0.353177775513 0.544015910263 0.504726180426} O 17 1
1 {} {0.316682412465 0.849036268204 0.535316478645} 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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14 6 0 0
16 5 0 2
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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
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5 4 1 {0 0 0} 0
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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
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	IltJ	int	0
	Length	int	1
	Name	string	{{}}
	Table	string	{{}}
	Type	string	atom
	UseColor	int	0
@end
@data
@end