iterations/neb0_image05_iter5.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 {} {0.407679645349 0.910604715427 0.00267982067409} Pt2 1.0 2 1
78 {} {0.407692621122 0.660594312242 0.00269034840265} Pt3 1.0 3 1
78 {} {0.157681128132 0.910611503283 0.00268952870693} Pt4 1.0 4 1
78 {} {0.907673525138 0.410584701137 0.00267856813064} Pt5 1.0 5 1
78 {} {0.907678335945 0.160609632946 0.00267538329664} Pt6 1.0 6 1
78 {} {0.657701774099 0.410589248221 0.00268040139808} Pt7 1.0 7 1
78 {} {0.157673928968 0.16059425134 0.00267517261099} Pt8 1.0 8 1
78 {} {0.907672693237 0.910608961967 0.00268862691667} Pt9 1.0 9 1
78 {} {0.907669804791 0.660592608845 0.00268860514885} Pt10 1.0 10 1
78 {} {0.65767320979 0.910594230623 0.0026879917848} Pt11 1.0 11 1
78 {} {0.157681271821 0.660600350165 0.00268064442411} Pt12 1.0 12 1
78 {} {0.657690138882 0.160593464927 0.00267914813156} Pt13 1.0 13 1
78 {} {0.407698162226 0.410587338846 0.00269063172157} Pt14 1.0 14 1
78 {} {0.40767767881 0.160589733797 0.00268897571653} Pt15 1.0 15 1
78 {} {0.157676841253 0.410579970151 0.00268862452448} Pt16 1.0 16 1
78 {} {0.741013551304 0.743924076909 0.0807348804377} Pt17 1.0 17 1
78 {} {0.741024530163 0.493906044925 0.0807330961826} Pt18 1.0 18 1
78 {} {0.490995208235 0.743954342621 0.0807286028501} Pt19 1.0 19 1
78 {} {-0.00893720624634 0.493939067854 0.0807399643639} Pt20 1.0 20 1
78 {} {0.491014866859 -0.00608765304743 0.0807393993675} Pt21 1.0 21 1
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78 {} {-0.00897215337304 0.24391495268 0.0807236529112} Pt24 1.0 24 1
78 {} {0.490936188929 0.493945824753 0.0807599191281} Pt25 1.0 25 1
78 {} {0.241003330742 0.743851564826 0.080766926296} Pt26 1.0 26 1
78 {} {0.24099357287 0.493947933405 0.0807751299624} Pt27 1.0 27 1
78 {} {-0.00891769717206 0.743855963663 0.0807602660338} Pt28 1.0 28 1
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1 {} {0.626351724801 0.336261997839 0.31433487155} H1 1.0 65 1
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1 {} {0.150528680573 0.695924816883 0.324539563648} H4 1.0 68 1
8 {} {0.461630003748 0.573528707097 0.345222522772} O1 1.0 69 1
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8 {} {0.365716533354 0.450895717273 0.347135999623} O4 1.0 72 1
16 {} {0.482677526317 0.448128225956 0.372280084141} 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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