iterations/neb0_image01_iter81.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image01

@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 {} {0.467854088308 0.241413085802 0.473078887444} O1 1 1
14 {} {0.328353846854 0.249069793058 0.55967568197} Si1 2 1
14 {} {0.598354585072 0.331636142601 0.430218252061} Si2 3 1
8 {} {0.551502424006 0.475425827105 0.367274484295} O2 4 1
8 {} {0.331399421692 0.379776432904 0.659115666052} O3 5 1
14 {} {0.263567275098 0.515318293288 0.722705306337} Si3 6 1
14 {} {0.530515816508 0.638271793119 0.373706871215} Si4 7 1
1 {} {0.319649585483 0.12603361273 0.642616945377} H1 8 1
1 {} {0.21333826917 0.259771243636 0.465770720925} H2 9 1
1 {} {0.671337698882 0.256667123791 0.324762243252} H3 10 1
1 {} {0.682344969418 0.356297172721 0.550895765163} H4 11 1
1 {} {0.119587156344 0.489184340819 0.746851698031} H5 12 1
1 {} {0.339786055412 0.546808345354 0.846632381641} H6 13 1
1 {} {0.388255451063 0.670149276017 0.344609251293} H7 14 1
1 {} {0.620023711895 0.703077459273 0.273730295044} H8 15 1
1 {} {0.565873178362 0.690469835205 0.510007018044} H10 16 1
8 {} {0.269044057432 0.644691013036 0.619556357444} O 17 1
1 {} {0.349298552756 0.698457145537 0.61985017327} 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
12 5 0 0
1 0 0 0
2 0 0 0
16 5 0 0
4 1 0 0
3 2 0 0
17 16 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}}
	Key	int	0
@end
@data
0 12 5 {0 0 0} 0
1 0 1 {0 0 0} 0
2 0 2 {0 0 0} 0
3 16 5 {0 0 0} 0
4 4 1 {0 0 0} 0
5 3 2 {0 0 0} 0
6 16 17 {0 0 0} 0
7 5 11 {0 0 0} 0
8 7 1 {0 0 0} 0
9 8 1 {0 0 0} 0
10 6 3 {0 0 0} 0
11 5 4 {0 0 0} 0
12 10 2 {0 0 0} 0
13 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