./neb1_max1_image05.sci output for 564: 4940072_SO2_t_3991047

Status: running

#MD System 2.0

@Title neb1_max1_image05

@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 {} {0.663972976745 0.665088619844 -0.000180735843224} Pt1 1.0 1 1
78 {} {0.414203950473 0.914849909081 -0.00026697628999} Pt2 1.0 2 1
78 {} {0.414159664378 0.665135209573 -0.000282868666573} Pt3 1.0 3 1
78 {} {0.16401573951 0.91515920823 -0.000471138826829} Pt4 1.0 4 1
78 {} {0.91418588024 0.414928042955 0.000162412813797} Pt5 1.0 5 1
78 {} {0.914050059885 0.165130436646 -0.000218589203201} Pt6 1.0 6 1
78 {} {0.664275439958 0.414863118719 -0.00034085190619} Pt7 1.0 7 1
78 {} {0.164109519845 0.165179763968 0.000238162568892} Pt8 1.0 8 1
78 {} {0.913849885165 0.915231964704 -0.000453911599271} Pt9 1.0 9 1
78 {} {0.913909355527 0.665035738441 -0.000109085556274} Pt10 1.0 10 1
78 {} {0.664097809873 0.914934831583 -0.000338683826156} Pt11 1.0 11 1
78 {} {0.163982884861 0.665111795705 -0.000307266179639} Pt12 1.0 12 1
78 {} {0.664335256474 0.164799449487 -0.000275207242245} Pt13 1.0 13 1
78 {} {0.4141948711 0.414825534983 -0.000291112290739} Pt14 1.0 14 1
78 {} {0.414135952987 0.164811787205 7.87859237714e-05} Pt15 1.0 15 1
78 {} {0.164031017819 0.41483608722 0.000124717158101} Pt16 1.0 16 1
78 {} {0.747652267516 0.747992239641 0.0789509385494} Pt17 1.0 17 1
78 {} {0.747807820373 0.498265584702 0.0789575853355} Pt18 1.0 18 1
78 {} {0.497737510363 0.748167528729 0.0790143793934} Pt19 1.0 19 1
78 {} {-0.00182020420636 0.497947317642 0.0795810625844} Pt20 1.0 20 1
78 {} {0.497523024052 -0.00190846591406 0.0789934588756} Pt21 1.0 21 1
78 {} {0.247482323754 0.248798466111 0.0797866991509} Pt22 1.0 22 1
78 {} {0.247829397293 -0.00154735042337 0.0788753737126} Pt23 1.0 23 1
78 {} {-0.00150363914361 0.248930779248 0.0795470809032} Pt24 1.0 24 1
78 {} {0.497784081942 0.498141067502 0.0785813025665} Pt25 1.0 25 1
78 {} {0.24761434728 0.748461082653 0.0785809406854} Pt26 1.0 26 1
78 {} {0.247465459171 0.498101054649 0.0789697519389} Pt27 1.0 27 1
78 {} {-0.00231735563801 0.747895959741 0.0786983805631} Pt28 1.0 28 1
78 {} {0.747952841009 0.248243386627 0.0788947993042} Pt29 1.0 29 1
78 {} {0.74746348826 -0.00151676069007 0.0788420567436} Pt30 1.0 30 1
78 {} {0.49698282502 0.248414269667 0.078932073123} Pt31 1.0 31 1
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78 {} {0.914135412532 0.915312750632 0.235648165143} Pt54 1.0 54 1
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78 {} {0.664369286359 0.914702765832 0.235799526519} Pt56 1.0 56 1
78 {} {0.164596603724 0.163022663843 0.236419223322} Pt57 1.0 57 1
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78 {} {0.66400510087 0.664835045245 0.235940747279} Pt64 1.0 64 1
1 {} {0.515020980825 0.364270384503 0.317724384379} H1 1.0 65 1
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1 {} {0.251480589952 0.453427842194 0.321070537441} H3 1.0 67 1
1 {} {0.0915014776237 0.559422118478 0.318479849252} H4 1.0 68 1
8 {} {0.420003264779 0.441471514665 0.32394536358} O1 1.0 69 1
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8 {} {0.563459991194 0.449304703278 0.405400294213} O3 1.0 71 1
8 {} {0.306190696562 0.578030965183 0.415349394276} O4 1.0 72 1
16 {} {0.435476366426 0.446936586127 0.413624657892} 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} {11.086899697 11.086899697 29.0524106061 90 90 60.0000006061} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.086899697 0 0} {5.54344974693 9.60153684545 0} {0 0 29.0524106061}} {{0.0901965407219 0 0} {-0.0520749957936 0.104149993495 0} {0 0 0.034420551656}}
@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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