iterations/neb0_image04_iter29.sci output for 564: 4940072_SO2_t_3990147

Status: finished

#MD System 2.0

@Title neb0_image04

@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
78 {} {0.660181049309 0.662486446779 0.00115525085997} Pt1 1.0 1 1
78 {} {0.410298837308 0.912549107075 0.00104867460413} Pt2 1.0 2 1
78 {} {0.410377081793 0.662502505105 0.00129099597266} Pt3 1.0 3 1
78 {} {0.160249072935 0.912532573223 0.00129103314931} Pt4 1.0 4 1
78 {} {0.910258997335 0.412387775575 0.00123086907364} Pt5 1.0 5 1
78 {} {0.910363489527 0.162439103573 0.0011857640233} Pt6 1.0 6 1
78 {} {0.660339582685 0.412506468792 0.00116836632967} Pt7 1.0 7 1
78 {} {0.160145625652 0.162536060625 0.00101275182343} Pt8 1.0 8 1
78 {} {0.910308437642 0.912529137273 0.00139701652769} Pt9 1.0 9 1
78 {} {0.910140430333 0.662539785014 0.00121097127868} Pt10 1.0 10 1
78 {} {0.660135395323 0.91252658782 0.00121894827341} Pt11 1.0 11 1
78 {} {0.160348472818 0.662433264237 0.00122766827858} Pt12 1.0 12 1
78 {} {0.660309984778 0.16244484349 0.00117286717666} Pt13 1.0 13 1
78 {} {0.410376168377 0.412459326315 0.00136119023567} Pt14 1.0 14 1
78 {} {0.410312095572 0.162409567688 0.00125039875417} Pt15 1.0 15 1
78 {} {0.160319651905 0.412377680762 0.00124475119294} Pt16 1.0 16 1
78 {} {0.743678536914 0.745547953327 0.080215159626} Pt17 1.0 17 1
78 {} {0.74364311426 0.495513025383 0.0802900144122} Pt18 1.0 18 1
78 {} {0.493467407539 0.745817619924 0.08029032667} Pt19 1.0 19 1
78 {} {-0.0061349764345 0.495593826831 0.0801694160116} Pt20 1.0 20 1
78 {} {0.493658447435 -0.00444113943447 0.0803002154536} Pt21 1.0 21 1
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78 {} {0.243778028576 -0.00429472714334 0.080057562802} Pt23 1.0 23 1
78 {} {-0.00598720897578 0.245509889809 0.0803235439613} Pt24 1.0 24 1
78 {} {0.493304339433 0.495845374596 0.0804538920002} Pt25 1.0 25 1
78 {} {0.24356883514 0.745336105529 0.0805004441417} Pt26 1.0 26 1
78 {} {0.243631389701 0.495623250926 0.080438183846} Pt27 1.0 27 1
78 {} {-0.00583394972974 0.745176919093 0.0804458557574} Pt28 1.0 28 1
78 {} {0.743856824995 0.245516670744 0.0802170130198} Pt29 1.0 29 1
78 {} {0.743713212323 -0.00451669605313 0.08031628635} Pt30 1.0 30 1
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78 {} {0.0770045731485 0.328072668189 0.157736498314} Pt35 1.0 35 1
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78 {} {0.660290274831 0.911360433239 0.236858991082} Pt56 1.0 56 1
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78 {} {0.910057109931 0.410576130503 0.23693608691} Pt58 1.0 58 1
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78 {} {0.6606666534 0.660535295614 0.236938056273} Pt64 1.0 64 1
1 {} {0.602608447739 0.339667928974 0.326296885413} H1 1.0 65 1
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1 {} {0.245057102561 0.504091799113 0.327208038795} H3 1.0 67 1
1 {} {0.117854038036 0.655506299659 0.326430014475} H4 1.0 68 1
8 {} {0.426689720901 0.596303529034 0.340870126622} O1 1.0 69 1
8 {} {0.155588511212 0.565300156843 0.311035122224} O2 1.0 70 1
8 {} {0.597477606436 0.343215646583 0.360582129746} O3 1.0 71 1
8 {} {0.342987448376 0.449130935522 0.382065366788} O4 1.0 72 1
16 {} {0.45796389435 0.479282954555 0.380839005495} 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} {11.0868987273 11.0868987273 29.0524125455 90 90 60.0000025455} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868987273 0 0} {5.54344893707 9.60153619328 0} {0 0 29.0524125455}} {{0.0901965486108 0 0} {-0.0520749962776 0.10415000057 0} {0 0 0.0344205493583}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
@data
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	Atom1	reference	Atom
	Atom2	reference	Atom
	CellOffset2	int	{{0 0 0}}
	Key	int	0
@end
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