iterations/neb0_image04_iter44.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 {} {0.660245447785 0.662640962716 0.00105360038222} Pt1 1.0 1 1
78 {} {0.410390576234 0.91277690104 0.000874513908767} Pt2 1.0 2 1
78 {} {0.410456599762 0.662765046939 0.00123087259008} Pt3 1.0 3 1
78 {} {0.160341554037 0.912671703205 0.00133370774258} Pt4 1.0 4 1
78 {} {0.910228875319 0.412574999903 0.0011140088026} Pt5 1.0 5 1
78 {} {0.910596457206 0.162467547227 0.00122398021196} Pt6 1.0 6 1
78 {} {0.660417565575 0.4127199604 0.00115354131625} Pt7 1.0 7 1
78 {} {0.160350012003 0.162601644328 0.00083248875829} Pt8 1.0 8 1
78 {} {0.910451760433 0.912706618246 0.00148245870434} Pt9 1.0 9 1
78 {} {0.910122822627 0.662826657384 0.00105567024036} Pt10 1.0 10 1
78 {} {0.660200888258 0.912728696155 0.0011110438069} Pt11 1.0 11 1
78 {} {0.160479994738 0.662678272148 0.00118507290819} Pt12 1.0 12 1
78 {} {0.660405754468 0.162594728771 0.00115472159862} Pt13 1.0 13 1
78 {} {0.410600417926 0.412594614455 0.00130100281143} Pt14 1.0 14 1
78 {} {0.410457778703 0.162492899239 0.00112725258536} Pt15 1.0 15 1
78 {} {0.160453038585 0.412528334737 0.00105076364287} Pt16 1.0 16 1
78 {} {0.743720767793 0.745659466419 0.0800154353934} Pt17 1.0 17 1
78 {} {0.743603756879 0.495475439477 0.0802137379775} Pt18 1.0 18 1
78 {} {0.493656951147 0.745906659294 0.0800950843389} Pt19 1.0 19 1
78 {} {-0.00626494228095 0.49564429943 0.079756656597} Pt20 1.0 20 1
78 {} {0.493866301724 -0.00449393858794 0.0801558716887} Pt21 1.0 21 1
78 {} {0.244002824764 0.245385814546 0.0799022219418} Pt22 1.0 22 1
78 {} {0.244137631296 -0.00447653506023 0.0799853678131} Pt23 1.0 23 1
78 {} {-0.00590774650851 0.245057764387 0.0800633781972} Pt24 1.0 24 1
78 {} {0.493786185871 0.495761686846 0.0803001826822} Pt25 1.0 25 1
78 {} {0.243805167755 0.745400793719 0.080418643382} Pt26 1.0 26 1
78 {} {0.243974757958 0.495536461189 0.0800461359708} Pt27 1.0 27 1
78 {} {-0.00577962876904 0.745371825091 0.0803006446207} Pt28 1.0 28 1
78 {} {0.744237369704 0.245258269851 0.080149510944} Pt29 1.0 29 1
78 {} {0.743811992298 -0.00444382433538 0.0802502011124} Pt30 1.0 30 1
78 {} {0.494028958925 0.245496536625 0.0802028284724} Pt31 1.0 31 1
78 {} {-0.00540926978263 -0.00561599441013 0.0807135499228} Pt32 1.0 32 1
78 {} {0.328261825071 0.327730064674 0.157552454259} Pt33 1.0 33 1
78 {} {0.0771989883408 0.577722613415 0.157152542872} Pt34 1.0 34 1
78 {} {0.0765884619168 0.327586522496 0.157217748102} Pt35 1.0 35 1
78 {} {0.826990239231 0.57775148136 0.157457284737} Pt36 1.0 36 1
78 {} {0.577749641346 0.0785757889142 0.157918428464} Pt37 1.0 37 1
78 {} {0.577520327953 0.828150509853 0.157804061918} Pt38 1.0 38 1
78 {} {0.327342874461 0.0783180945289 0.157754242712} Pt39 1.0 39 1
78 {} {0.82707683543 0.828982650627 0.157737727547} Pt40 1.0 40 1
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78 {} {0.578724535838 0.327967551404 0.157936070995} Pt42 1.0 42 1
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78 {} {0.327331439119 0.828670664675 0.157765131217} Pt45 1.0 45 1
78 {} {0.0773305255866 0.0777434659991 0.157884124574} Pt46 1.0 46 1
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78 {} {0.827827663787 0.0780643699195 0.158061038591} Pt48 1.0 48 1
78 {} {0.413808573329 0.407904353893 0.236583694263} Pt49 1.0 49 1
78 {} {0.411746126578 0.159651188319 0.237049816235} Pt50 1.0 50 1
78 {} {0.160533577569 0.406758667097 0.234796954985} Pt51 1.0 51 1
78 {} {0.661553845823 0.160424000475 0.237568490926} Pt52 1.0 52 1
78 {} {0.161970562628 0.658485493165 0.236848131607} Pt53 1.0 53 1
78 {} {0.909976675006 0.911466632761 0.237413067419} Pt54 1.0 54 1
78 {} {0.908251042633 0.661455830816 0.235568474646} Pt55 1.0 55 1
78 {} {0.660352900183 0.911317528223 0.23705031363} Pt56 1.0 56 1
78 {} {0.160980074591 0.159453550397 0.236941619921} Pt57 1.0 57 1
78 {} {0.909977547415 0.410496215466 0.237018130554} Pt58 1.0 58 1
78 {} {0.910837732775 0.160670799464 0.23726972646} Pt59 1.0 59 1
78 {} {0.661517858048 0.410209685937 0.2381782463} Pt60 1.0 60 1
78 {} {0.411233197032 0.910546643478 0.237013915567} Pt61 1.0 61 1
78 {} {0.411873894266 0.66120660079 0.236336700621} Pt62 1.0 62 1
78 {} {0.161351425103 0.911342966681 0.237338558442} Pt63 1.0 63 1
78 {} {0.660569987244 0.660705119835 0.237115813769} Pt64 1.0 64 1
1 {} {0.594806040358 0.344781464114 0.326730026181} H1 1.0 65 1
1 {} {0.452990079562 0.558685677384 0.307743108237} H2 1.0 66 1
1 {} {0.242961587796 0.505280191484 0.32938186166} H3 1.0 67 1
1 {} {0.11217862047 0.656757171838 0.329262917422} H4 1.0 68 1
8 {} {0.427853719916 0.590750681071 0.341920044982} O1 1.0 69 1
8 {} {0.15537733307 0.567678754914 0.311868510793} O2 1.0 70 1
8 {} {0.597541447574 0.344116773449 0.361511424642} O3 1.0 71 1
8 {} {0.344330854717 0.451181634625 0.381480865438} O4 1.0 72 1
16 {} {0.461137846802 0.478596826632 0.379811405698} 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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@Columns Bond
	AsymmetricBond	reference	AsymmetricBond
	Atom1	reference	Atom
	Atom2	reference	Atom
	CellOffset2	int	{{0 0 0}}
	Key	int	0
@end
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