iterations/neb0_image05_iter4.sci output for 564: 4940072_SO2_t_3990147

Status: finished

#MD System 2.0

@Title neb0_image05

@Columns AsymmetricAtom
	AtomicNumber	int	0
	Connections	string	{{}}
	Fractional	double	{{0.0 0.0 0.0}}
	Name	string	{{}}
	Occupancy	double	1.0
	Site	int	1
	WyckoffPosition	int	-1
@end
@data
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78 {} {0.407647512418 0.910576445227 0.00272232270795} Pt2 1.0 2 1
78 {} {0.407655461707 0.660569952112 0.00272869229025} Pt3 1.0 3 1
78 {} {0.157648184612 0.910580791117 0.00272813561614} Pt4 1.0 4 1
78 {} {0.907643765283 0.410564055831 0.00272148133421} Pt5 1.0 5 1
78 {} {0.907646861795 0.160579421845 0.00271957415859} Pt6 1.0 6 1
78 {} {0.657660944311 0.410567016518 0.00272263577558} Pt7 1.0 7 1
78 {} {0.157643833566 0.160570084463 0.00271945166149} Pt8 1.0 8 1
78 {} {0.907643208783 0.910579103984 0.00272760951838} Pt9 1.0 9 1
78 {} {0.907641476027 0.660568966774 0.00272763600128} Pt10 1.0 10 1
78 {} {0.657643486494 0.910570053617 0.00272725768312} Pt11 1.0 11 1
78 {} {0.157648272791 0.660573871918 0.00272267378349} Pt12 1.0 12 1
78 {} {0.657653872751 0.160569422352 0.00272182076729} Pt13 1.0 13 1
78 {} {0.407658911452 0.410565849041 0.00272884527368} Pt14 1.0 14 1
78 {} {0.407646176922 0.160567249039 0.00272784552446} Pt15 1.0 15 1
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78 {} {0.740980846161 0.743900901131 0.080717108825} Pt17 1.0 17 1
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78 {} {0.490969891046 0.743919114535 0.0807133354327} Pt19 1.0 19 1
78 {} {-0.00898883227309 0.493910442942 0.0807203912782} Pt20 1.0 20 1
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78 {} {0.490933122592 0.493914066453 0.0807326482375} Pt25 1.0 25 1
78 {} {0.240974442512 0.743856175767 0.080736704602} Pt26 1.0 26 1
78 {} {0.240968246359 0.493916036262 0.080741909319} Pt27 1.0 27 1
78 {} {-0.0089768136862 0.743858815802 0.0807327075671} Pt28 1.0 28 1
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1 {} {0.626764093281 0.336015288825 0.313947848538} H1 1.0 65 1
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1 {} {0.150928284154 0.695377668949 0.324397286291} H4 1.0 68 1
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8 {} {0.368635582693 0.452339780097 0.347205236732} O4 1.0 72 1
16 {} {0.481420474548 0.448298182026 0.371386737201} S 1.0 73 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} {11.0868983636 11.0868983636 29.0524132727 90 90 60.0000032727} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868983636 0 0} {5.54344863338 9.60153594873 0} {0 0 29.0524132727}} {{0.0901965515697 0 0} {-0.0520749964593 0.104150003222 0} {0 0 0.0344205484967}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
@data
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	Atom2	reference	Atom
	CellOffset2	int	{{0 0 0}}
	Key	int	0
@end
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