iterations/neb0_image01_iter30.sci output for 564: 4940072_SO2_t_3990147

Status: finished

#MD System 2.0

@Title neb0_image01

@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 {} {0.664183795983 0.665272545024 -6.87650416052e-05} Pt1 1.0 1 1
78 {} {0.414407014234 0.915024927843 -0.000137854148212} Pt2 1.0 2 1
78 {} {0.414374995716 0.665279496878 -2.51493080264e-05} Pt3 1.0 3 1
78 {} {0.164314054719 0.915225091079 -0.000222408190123} Pt4 1.0 4 1
78 {} {0.914415694384 0.415043126468 4.32577973407e-05} Pt5 1.0 5 1
78 {} {0.914289700836 0.165190039635 -0.000142553528082} Pt6 1.0 6 1
78 {} {0.664411584299 0.415089446608 -0.000180507975893} Pt7 1.0 7 1
78 {} {0.164242382578 0.165291519625 2.52335200011e-05} Pt8 1.0 8 1
78 {} {0.914238340263 0.915317304171 -0.000123114897998} Pt9 1.0 9 1
78 {} {0.914200317462 0.665249902409 -1.12320778628e-05} Pt10 1.0 10 1
78 {} {0.664329054324 0.915163536445 -0.000160160020249} Pt11 1.0 11 1
78 {} {0.164342901446 0.66525755756 1.60078418773e-05} Pt12 1.0 12 1
78 {} {0.664513090059 0.165062177119 -0.000133540044073} Pt13 1.0 13 1
78 {} {0.414411795317 0.415128941481 1.47755924672e-06} Pt14 1.0 14 1
78 {} {0.414387617038 0.165059549064 1.49919023985e-05} Pt15 1.0 15 1
78 {} {0.164292108555 0.415128043374 -5.46541965874e-05} Pt16 1.0 16 1
78 {} {0.747833063577 0.748125104115 0.0789622565731} Pt17 1.0 17 1
78 {} {0.747922560852 0.498338608313 0.0789169027806} Pt18 1.0 18 1
78 {} {0.497822977253 0.748293588766 0.0791416796653} Pt19 1.0 19 1
78 {} {-0.00170552104383 0.498022784331 0.0793236880119} Pt20 1.0 20 1
78 {} {0.497635490256 -0.00166912328046 0.0789483181762} Pt21 1.0 21 1
78 {} {0.247545686271 0.248862319624 0.079382999529} Pt22 1.0 22 1
78 {} {0.247880265188 -0.00147576378141 0.0788430628482} Pt23 1.0 23 1
78 {} {-0.00151181035485 0.24892545096 0.0793395252537} Pt24 1.0 24 1
78 {} {0.497735607622 0.498388554013 0.0789269021529} Pt25 1.0 25 1
78 {} {0.247891157651 0.748316104538 0.0789835220849} Pt26 1.0 26 1
78 {} {0.247645218061 0.498155031588 0.0791300565664} Pt27 1.0 27 1
78 {} {-0.00201666698536 0.747840333697 0.0789143687228} Pt28 1.0 28 1
78 {} {0.747957921767 0.248354778237 0.0789817604838} Pt29 1.0 29 1
78 {} {0.747697759127 -0.00151014481739 0.0789513765501} Pt30 1.0 30 1
78 {} {0.497100479466 0.248612302491 0.0790017542405} Pt31 1.0 31 1
78 {} {-0.00216254085917 -0.00142349879595 0.0788657490343} Pt32 1.0 32 1
78 {} {0.330582959691 0.331474527843 0.157055061132} Pt33 1.0 33 1
78 {} {0.0815250316044 0.581294538427 0.156900707854} Pt34 1.0 34 1
78 {} {0.0825962925912 0.332054029846 0.157981585522} Pt35 1.0 35 1
78 {} {0.831219030868 0.581054180967 0.156670369793} Pt36 1.0 36 1
78 {} {0.581575030165 0.0814355402193 0.156599754604} Pt37 1.0 37 1
78 {} {0.581590435473 0.831268345696 0.156605881208} Pt38 1.0 38 1
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78 {} {0.416900063618 0.413311155882 0.233732001472} Pt49 1.0 49 1
78 {} {0.4163202042 0.162120220691 0.235522792312} Pt50 1.0 50 1
78 {} {0.163845345351 0.41559884388 0.237558704453} Pt51 1.0 51 1
78 {} {0.665877542072 0.163307361074 0.236013415302} Pt52 1.0 52 1
78 {} {0.1649268751 0.667012492059 0.234660743968} Pt53 1.0 53 1
78 {} {0.91492897893 0.91432261976 0.235709380699} Pt54 1.0 54 1
78 {} {0.912977997964 0.665716153532 0.235091479522} Pt55 1.0 55 1
78 {} {0.665198893717 0.913861488777 0.235615461247} Pt56 1.0 56 1
78 {} {0.165507687601 0.162308404614 0.235693679793} Pt57 1.0 57 1
78 {} {0.913655775124 0.413986621272 0.235694753781} Pt58 1.0 58 1
78 {} {0.915121218594 0.163768384551 0.235709423474} Pt59 1.0 59 1
78 {} {0.665855223529 0.413884935347 0.235825204554} Pt60 1.0 60 1
78 {} {0.415417543988 0.91325469601 0.235648718931} Pt61 1.0 61 1
78 {} {0.415820189531 0.664258301863 0.236281332509} Pt62 1.0 62 1
78 {} {0.165378370818 0.913868093724 0.23559725804} Pt63 1.0 63 1
78 {} {0.664697139872 0.663902839697 0.235730605682} Pt64 1.0 64 1
1 {} {0.501140507336 0.368870485601 0.324183453407} H1 1.0 65 1
1 {} {0.418064231763 0.527813043943 0.316074633512} H2 1.0 66 1
1 {} {0.254656967169 0.455705117006 0.322055458886} H3 1.0 67 1
1 {} {0.0940277337507 0.562005061087 0.320571924596} H4 1.0 68 1
8 {} {0.40723920398 0.44812399312 0.324101304396} O1 1.0 69 1
8 {} {0.162677397138 0.462616085182 0.316896731547} O2 1.0 70 1
8 {} {0.558969793573 0.449688503393 0.399603288224} O3 1.0 71 1
8 {} {0.304629803807 0.574418317507 0.411069439825} O4 1.0 72 1
16 {} {0.433708472951 0.444506389717 0.410543027319} 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} {11.0868996364 11.0868996364 29.0524107273 90 90 60.0000007273} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868996364 0 0} {5.54344969631 9.60153680466 0} {0 0 29.0524107273}} {{0.0901965412149 0 0} {-0.0520749958239 0.104149993938 0} {0 0 0.0344205515125}}
@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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