iterations/neb0_image02_iter22.sci output for 564: 4940072_SO2_t_3990147

Status: finished

#MD System 2.0

@Title neb0_image02

@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 {} {0.661965338871 0.663754080275 0.000641564271233} Pt1 1.0 1 1
78 {} {0.412116175149 0.913556758946 0.000521162197824} Pt2 1.0 2 1
78 {} {0.412125944114 0.663713274073 0.000712813134865} Pt3 1.0 3 1
78 {} {0.162083624219 0.913713987816 0.000566088113638} Pt4 1.0 4 1
78 {} {0.912190292287 0.413509895093 0.000705195041393} Pt5 1.0 5 1
78 {} {0.912128943888 0.163636217448 0.000657386384977} Pt6 1.0 6 1
78 {} {0.662124915831 0.413646372031 0.000588073587523} Pt7 1.0 7 1
78 {} {0.161971045532 0.163791620565 0.000655692631335} Pt8 1.0 8 1
78 {} {0.912060545609 0.913730075114 0.000707632561887} Pt9 1.0 9 1
78 {} {0.911975970634 0.663714218828 0.000677841233668} Pt10 1.0 10 1
78 {} {0.662054641156 0.913618511116 0.000618475583738} Pt11 1.0 11 1
78 {} {0.162098394768 0.663694837622 0.000727796251084} Pt12 1.0 12 1
78 {} {0.662200361621 0.163536819737 0.00064553867569} Pt13 1.0 13 1
78 {} {0.412162424193 0.413619049585 0.000717861310353} Pt14 1.0 14 1
78 {} {0.412114416203 0.16359292412 0.000711029849232} Pt15 1.0 15 1
78 {} {0.162080823978 0.413602809525 0.000662202484607} Pt16 1.0 16 1
78 {} {0.745557164918 0.746652977102 0.0797269097006} Pt17 1.0 17 1
78 {} {0.745679599946 0.496754556552 0.0796725158787} Pt18 1.0 18 1
78 {} {0.495518093709 0.746836758511 0.0798685371618} Pt19 1.0 19 1
78 {} {-0.00404906532621 0.496679363911 0.0799254373936} Pt20 1.0 20 1
78 {} {0.495419624195 -0.00322130287249 0.0797142544541} Pt21 1.0 21 1
78 {} {0.245491178972 0.247270137431 0.0799949980385} Pt22 1.0 22 1
78 {} {0.245546380966 -0.00294687020189 0.0795529575636} Pt23 1.0 23 1
78 {} {-0.00391461956712 0.247292275789 0.0800407404617} Pt24 1.0 24 1
78 {} {0.495280215908 0.49691896637 0.0797925414265} Pt25 1.0 25 1
78 {} {0.245610126311 0.74666888369 0.0798238723022} Pt26 1.0 26 1
78 {} {0.245397815089 0.496757510769 0.0798854636356} Pt27 1.0 27 1
78 {} {-0.00422065108656 0.746320533342 0.0797571141212} Pt28 1.0 28 1
78 {} {0.74558531801 0.246849001163 0.0797559605191} Pt29 1.0 29 1
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78 {} {0.662421572157 0.662079391089 0.236371411437} Pt64 1.0 64 1
1 {} {0.524134000278 0.385795140156 0.319467288522} H1 1.0 65 1
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1 {} {0.258788005673 0.481411252282 0.324171476006} H3 1.0 67 1
1 {} {0.106496511435 0.613556834031 0.322551947187} H4 1.0 68 1
8 {} {0.435766080266 0.465574943072 0.317918567614} O1 1.0 69 1
8 {} {0.158555957141 0.50995577019 0.316716780652} O2 1.0 70 1
8 {} {0.586263274776 0.420477121019 0.388291538738} O3 1.0 71 1
8 {} {0.315756160207 0.548319177154 0.398647120368} O4 1.0 72 1
16 {} {0.456080014144 0.424663361194 0.399469930493} 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} {11.0868992727 11.0868992727 29.0524114545 90 90 60.0000014545} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868992727 0 0} {5.54344939261 9.60153656011 0} {0 0 29.0524114545}} {{0.0901965441737 0 0} {-0.0520749960056 0.104149996591 0} {0 0 0.0344205506509}}
@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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