./iterations/neb0_image03_iter117.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 {} {0.466101765944 0.24039040898 0.486415783697} O1 1 1
14 {} {0.328511504543 0.235640689222 0.57595214771} Si1 2 1
14 {} {0.586762858292 0.339332613499 0.434156536523} Si2 3 1
8 {} {0.52620054623 0.482921970193 0.384361626294} O2 4 1
8 {} {0.321856212411 0.361564829163 0.680459950025} O3 5 1
14 {} {0.269384805302 0.51261606204 0.71555143089} Si3 6 1
14 {} {0.53900965861 0.647439018339 0.378915999335} Si4 7 1
1 {} {0.330866690028 0.109236345149 0.655005954927} H1 8 1
1 {} {0.21054704129 0.239378398124 0.484618961727} H2 9 1
1 {} {0.649616073645 0.270492130145 0.318584332848} H3 10 1
1 {} {0.683597788961 0.360759923056 0.545962825791} H4 11 1
1 {} {0.121109906727 0.515419164628 0.723119062919} H5 12 1
1 {} {0.331651715 0.553681624084 0.843783971976} H6 13 1
1 {} {0.40728502921 0.711046848929 0.352223023526} H7 14 1
1 {} {0.631272101236 0.68171351327 0.266049000232} H8 15 1
1 {} {0.594079954523 0.700835123663 0.506893433214} H10 16 1
8 {} {0.32126963195 0.609217375757 0.590329345995} O 17 1
1 {} {0.290962851488 0.70083195399 0.58867455579} 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