iterations/neb0_image03_iter31.sci output for 564: 4940072_SO2_t_3990147

Status: finished

#MD System 2.0

@Title neb0_image03

@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 {} {0.660949256478 0.663074367553 0.000927969929433} Pt1 1.0 1 1
78 {} {0.41108082032 0.912970070162 0.000747316069834} Pt2 1.0 2 1
78 {} {0.411134698145 0.663057991715 0.0010359647747} Pt3 1.0 3 1
78 {} {0.161063670277 0.913054460574 0.000944195554962} Pt4 1.0 4 1
78 {} {0.911159934415 0.412881276569 0.00103076324932} Pt5 1.0 5 1
78 {} {0.911179683322 0.162929234815 0.00104430837233} Pt6 1.0 6 1
78 {} {0.661093361426 0.413033110219 0.00092771754549} Pt7 1.0 7 1
78 {} {0.160991123281 0.163094866827 0.000914637149678} Pt8 1.0 8 1
78 {} {0.911101634265 0.913028104712 0.0011322516078} Pt9 1.0 9 1
78 {} {0.910942216115 0.663031542387 0.000973930935242} Pt10 1.0 10 1
78 {} {0.660990834143 0.912984599438 0.000946182663894} Pt11 1.0 11 1
78 {} {0.161120267995 0.662996174125 0.00103032415908} Pt12 1.0 12 1
78 {} {0.661134101913 0.162895380763 0.000988765335281} Pt13 1.0 13 1
78 {} {0.411142896273 0.412960164204 0.00106379674868} Pt14 1.0 14 1
78 {} {0.41106141815 0.162941223806 0.00102187764738} Pt15 1.0 15 1
78 {} {0.161094389768 0.412912684807 0.000994427350521} Pt16 1.0 16 1
78 {} {0.744474542255 0.746023168308 0.0799653778495} Pt17 1.0 17 1
78 {} {0.744511343523 0.496027541552 0.0800056765085} Pt18 1.0 18 1
78 {} {0.494476188104 0.746215011134 0.0800643960064} Pt19 1.0 19 1
78 {} {-0.0052179394126 0.49601224227 0.0800466828568} Pt20 1.0 20 1
78 {} {0.494465650127 -0.00394428783472 0.0799889552317} Pt21 1.0 21 1
78 {} {0.244650122693 0.246367191171 0.0801589934693} Pt22 1.0 22 1
78 {} {0.244619760724 -0.00375221020998 0.0798055607843} Pt23 1.0 23 1
78 {} {-0.00500448369483 0.246367929267 0.0802233032391} Pt24 1.0 24 1
78 {} {0.494307303674 0.496219501233 0.0801104199892} Pt25 1.0 25 1
78 {} {0.244618300817 0.745872811935 0.0801077106778} Pt26 1.0 26 1
78 {} {0.244523850723 0.496015961766 0.0800835223911} Pt27 1.0 27 1
78 {} {-0.00521889799916 0.745692990066 0.080051863921} Pt28 1.0 28 1
78 {} {0.744607499218 0.246119300216 0.0800433362944} Pt29 1.0 29 1
78 {} {0.744422341793 -0.00384548110629 0.0801023248459} Pt30 1.0 30 1
78 {} {0.494187937576 0.246214944197 0.0801198388618} Pt31 1.0 31 1
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78 {} {0.0779296806285 0.578919058397 0.157355941411} Pt34 1.0 34 1
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78 {} {0.910837930564 0.912344047033 0.236829830306} Pt54 1.0 54 1
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78 {} {0.661286934885 0.91195277414 0.23664109636} Pt56 1.0 56 1
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78 {} {0.911762305583 0.161397425357 0.236714277954} Pt59 1.0 59 1
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78 {} {0.661488059276 0.661171336883 0.236774294592} Pt64 1.0 64 1
1 {} {0.554149280794 0.381102172923 0.327003024021} H1 1.0 65 1
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1 {} {0.253313841887 0.495269365231 0.325839939897} H3 1.0 67 1
1 {} {0.112402455962 0.634769666958 0.324228000068} H4 1.0 68 1
8 {} {0.43751206608 0.499179630081 0.321352245825} O1 1.0 69 1
8 {} {0.157124746602 0.536619941823 0.314938893292} O2 1.0 70 1
8 {} {0.588141108606 0.357578765381 0.37420186169} O3 1.0 71 1
8 {} {0.337226763229 0.475363697708 0.396733159308} O4 1.0 72 1
16 {} {0.455395791923 0.491165691623 0.386987545112} 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} {11.0868990909 11.0868990909 29.0524118182 90 90 60.0000018182} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868990909 0 0} {5.54344924077 9.60153643783 0} {0 0 29.0524118182}} {{0.0901965456528 0 0} {-0.0520749960963 0.104149997917 0} {0 0 0.03442055022}}
@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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