iterations/neb0_image01_iter59.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
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78 {} {0.413748695732 0.914585053031 -0.000231744983196} Pt2 1.0 2 1
78 {} {0.413741849138 0.664920587768 -0.000123908985828} Pt3 1.0 3 1
78 {} {0.163563865496 0.914930218243 -0.000389916678081} Pt4 1.0 4 1
78 {} {0.913748144767 0.414665035227 0.000272757403312} Pt5 1.0 5 1
78 {} {0.913614862751 0.164916471848 -0.000112721368162} Pt6 1.0 6 1
78 {} {0.66384390676 0.414618364795 -0.000245055083981} Pt7 1.0 7 1
78 {} {0.163673648941 0.164970917595 0.000362080563758} Pt8 1.0 8 1
78 {} {0.913366889665 0.91496115138 -0.000387053657701} Pt9 1.0 9 1
78 {} {0.913457751417 0.664714903037 -9.28144691355e-06} Pt10 1.0 10 1
78 {} {0.663640072447 0.914676155946 -0.000266164621292} Pt11 1.0 11 1
78 {} {0.163488870288 0.66487113461 -0.00018311640372} Pt12 1.0 12 1
78 {} {0.663886020451 0.164511061897 -0.000167385595834} Pt13 1.0 13 1
78 {} {0.413734103064 0.414531847734 -0.000210905028274} Pt14 1.0 14 1
78 {} {0.413612164536 0.164557865852 0.000195320103588} Pt15 1.0 15 1
78 {} {0.163538066099 0.414550302294 0.000267974254926} Pt16 1.0 16 1
78 {} {0.747240781313 0.747644401688 0.0789564128377} Pt17 1.0 17 1
78 {} {0.747428017742 0.497871990345 0.0790198868901} Pt18 1.0 18 1
78 {} {0.497376542903 0.74777810434 0.0791055525915} Pt19 1.0 19 1
78 {} {-0.00228117912419 0.497602039864 0.079623662149} Pt20 1.0 20 1
78 {} {0.497171439942 -0.00227549764165 0.0790087957431} Pt21 1.0 21 1
78 {} {0.24719451599 0.248422269634 0.0799236247441} Pt22 1.0 22 1
78 {} {0.24744811051 -0.00188759141403 0.0788881278703} Pt23 1.0 23 1
78 {} {-0.00182673052671 0.248600194549 0.079628169779} Pt24 1.0 24 1
78 {} {0.49741121983 0.497659033996 0.0786384834826} Pt25 1.0 25 1
78 {} {0.24717717252 0.748110714448 0.07862201056} Pt26 1.0 26 1
78 {} {0.247211242448 0.497743451022 0.0789715705095} Pt27 1.0 27 1
78 {} {-0.00280730362374 0.747613528957 0.0786797917505} Pt28 1.0 28 1
78 {} {0.74752093126 0.247972830509 0.0789643889799} Pt29 1.0 29 1
78 {} {0.746993241386 -0.00187346137086 0.0789087507182} Pt30 1.0 30 1
78 {} {0.496583291763 0.248042758379 0.0789786145359} Pt31 1.0 31 1
78 {} {-0.0029045353528 -0.00133773214112 0.0786605095388} Pt32 1.0 32 1
78 {} {0.329543950328 0.331617262695 0.157385669937} Pt33 1.0 33 1
78 {} {0.0806838694095 0.58125032721 0.157078760126} Pt34 1.0 34 1
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78 {} {0.580922814622 0.830977338773 0.156828533802} Pt38 1.0 38 1
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78 {} {0.163102541105 0.667902183682 0.234317233311} Pt53 1.0 53 1
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78 {} {0.911317033611 0.666797120789 0.235483442111} Pt55 1.0 55 1
78 {} {0.663893424071 0.91430052729 0.236026568766} Pt56 1.0 56 1
78 {} {0.164243697496 0.162934796143 0.236781007865} Pt57 1.0 57 1
78 {} {0.912061766396 0.414505481894 0.236629066409} Pt58 1.0 58 1
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78 {} {0.663761230504 0.664405868424 0.236207003352} Pt64 1.0 64 1
1 {} {0.520795616731 0.367560651284 0.316249614654} H1 1.0 65 1
1 {} {0.426496152194 0.528382955376 0.31355975053} H2 1.0 66 1
1 {} {0.250779541555 0.458218685597 0.320427183902} H3 1.0 67 1
1 {} {0.0925600351313 0.569398906692 0.318275858732} H4 1.0 68 1
8 {} {0.423195477229 0.443530254957 0.320492077809} O1 1.0 69 1
8 {} {0.157187020394 0.468092669509 0.318868118495} O2 1.0 70 1
8 {} {0.568627192252 0.445066324916 0.404219805215} O3 1.0 71 1
8 {} {0.310141123966 0.573091615254 0.412073849387} O4 1.0 72 1
16 {} {0.441027889108 0.443868449446 0.413918787983} 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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