./neb0_image00.sci output for 593: M564-TS1-soek_(4940072_SO2_t_3991047)_se_TS1

Status: terminated

#MD System 2.0

@Title neb0_image00

@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 {} {0.661062 0.663218 0.000609} Pt1 1.0 1 1
78 {} {0.411252 0.91311 0.000393} Pt2 1.0 2 1
78 {} {0.411272 0.663219 0.00049} Pt3 1.0 3 1
78 {} {0.160958 0.913314 0.000549} Pt4 1.0 4 1
78 {} {0.911179 0.413015 0.000705} Pt5 1.0 5 1
78 {} {0.911504 0.162853 0.00094} Pt6 1.0 6 1
78 {} {0.661394 0.412954 0.000625} Pt7 1.0 7 1
78 {} {0.161427 0.163261 0.000883} Pt8 1.0 8 1
78 {} {0.910963 0.913114 0.000649} Pt9 1.0 9 1
78 {} {0.91079 0.663174 0.00045} Pt10 1.0 10 1
78 {} {0.661144 0.912926 0.000603} Pt11 1.0 11 1
78 {} {0.160894 0.663202 0.00027} Pt12 1.0 12 1
78 {} {0.661363 0.162577 0.000794} Pt13 1.0 13 1
78 {} {0.411403 0.412775 0.000456} Pt14 1.0 14 1
78 {} {0.411233 0.162946 0.001011} Pt15 1.0 15 1
78 {} {0.16126 0.412798 0.000776} Pt16 1.0 16 1
78 {} {0.744714 0.746089 0.07973} Pt17 1.0 17 1
78 {} {0.745287 0.495908 0.079562} Pt18 1.0 18 1
78 {} {0.494926 0.746408 0.079485} Pt19 1.0 19 1
78 {} {0.994848 0.49609 0.079558} Pt20 1.0 20 1
78 {} {0.495039 0.995951 0.079852} Pt21 1.0 21 1
78 {} {0.245596 0.246713 0.080456} Pt22 1.0 22 1
78 {} {0.244861 0.996999 0.079454} Pt23 1.0 23 1
78 {} {0.99579 0.246313 0.079982} Pt24 1.0 24 1
78 {} {0.495236 0.495777 0.079179} Pt25 1.0 25 1
78 {} {0.244529 0.74636 0.078989} Pt26 1.0 26 1
78 {} {0.245079 0.495857 0.079258} Pt27 1.0 27 1
78 {} {0.994529 0.746029 0.079295} Pt28 1.0 28 1
78 {} {0.745138 0.245769 0.079636} Pt29 1.0 29 1
78 {} {0.744523 0.996107 0.079906} Pt30 1.0 30 1
78 {} {0.494751 0.246189 0.079928} Pt31 1.0 31 1
78 {} {0.994702 0.996454 0.079833} Pt32 1.0 32 1
78 {} {0.328806 0.329995 0.158247} Pt33 1.0 33 1
78 {} {0.077891 0.579264 0.156659} Pt34 1.0 34 1
78 {} {0.079065 0.329368 0.158077} Pt35 1.0 35 1
78 {} {0.828456 0.578701 0.157379} Pt36 1.0 36 1
78 {} {0.57798 0.079157 0.15789} Pt37 1.0 37 1
78 {} {0.578187 0.8294 0.157669} Pt38 1.0 38 1
78 {} {0.328212 0.079904 0.157886} Pt39 1.0 39 1
78 {} {0.827976 0.830044 0.157334} Pt40 1.0 40 1
78 {} {0.579352 0.579251 0.156719} Pt41 1.0 41 1
78 {} {0.579684 0.328509 0.156776} Pt42 1.0 42 1
78 {} {0.328618 0.580306 0.155939} Pt43 1.0 43 1
78 {} {0.830592 0.327651 0.157129} Pt44 1.0 44 1
78 {} {0.326722 0.832195 0.156437} Pt45 1.0 45 1
78 {} {0.078409 0.080128 0.157846} Pt46 1.0 46 1
78 {} {0.077457 0.83105 0.156748} Pt47 1.0 47 1
78 {} {0.828526 0.079398 0.157758} Pt48 1.0 48 1
78 {} {0.411075 0.412497 0.234566} Pt49 1.0 49 1
78 {} {0.411575 0.161371 0.237328} Pt50 1.0 50 1
78 {} {0.158378 0.414311 0.23687} Pt51 1.0 51 1
78 {} {0.66224 0.161744 0.236537} Pt52 1.0 52 1
78 {} {0.160277 0.666066 0.233794} Pt53 1.0 53 1
78 {} {0.911127 0.913156 0.23696} Pt54 1.0 54 1
78 {} {0.90981 0.664087 0.235683} Pt55 1.0 55 1
78 {} {0.661524 0.912764 0.237096} Pt56 1.0 56 1
78 {} {0.161457 0.162519 0.237401} Pt57 1.0 57 1
78 {} {0.911568 0.412566 0.236944} Pt58 1.0 58 1
78 {} {0.912084 0.162171 0.237198} Pt59 1.0 59 1
78 {} {0.665362 0.41239 0.234629} Pt60 1.0 60 1
78 {} {0.411445 0.91401 0.236917} Pt61 1.0 61 1
78 {} {0.412147 0.667775 0.233784} Pt62 1.0 62 1
78 {} {0.161356 0.913992 0.236706} Pt63 1.0 63 1
78 {} {0.662018 0.663229 0.23686} Pt64 1.0 64 1
1 {} {0.542957 0.400538 0.318613} H1 1.0 65 1
1 {} {0.445636 0.554696 0.304474} H2 1.0 66 1
1 {} {0.252876 0.497032 0.324257} H3 1.0 67 1
1 {} {0.105196 0.624796 0.322159} H4 1.0 68 1
8 {} {0.444391 0.467578 0.311437} O1 1.0 69 1
8 {} {0.154472 0.523103 0.324583} O2 1.0 70 1
8 {} {0.588675 0.400988 0.387523} O3 1.0 71 1
8 {} {0.335463 0.529912 0.404975} O4 1.0 72 1
16 {} {0.468481 0.401237 0.407689} S1 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} {11.086899 11.086899 29.052412 90 90 60} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.086899 0 0} {5.5434495 9.60153618319 0} {0 0 29.052412}} {{0.0901965463923 0 0} {-0.0520750003396 0.104150000679 0} {0 0 0.0344205500046}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
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@end
@Columns Bond
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	Atom1	reference	Atom
	Atom2	reference	Atom
	CellOffset2	int	{{0 0 0}}
	Key	int	0
@end
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