./iterations/neb0_image05_iter54.sci output for 564: 4940072_SO2_t_3991047

Status: running

#MD System 2.0

@Title neb0_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 {} {0.658257570865 0.661241275588 0.00142684829438} Pt1 1.0 1 1
78 {} {0.408310046545 0.911487370541 0.00137560093247} Pt2 1.0 2 1
78 {} {0.408299951887 0.6615164592 0.00207754331127} Pt3 1.0 3 1
78 {} {0.158412728662 0.911284473342 0.00210967913623} Pt4 1.0 4 1
78 {} {0.90813274387 0.411247103892 0.00123445611383} Pt5 1.0 5 1
78 {} {0.908378173653 0.161335035383 0.00147099698284} Pt6 1.0 6 1
78 {} {0.658444217066 0.411375146459 0.00162040394347} Pt7 1.0 7 1
78 {} {0.158278837991 0.161359412219 0.00106049940527} Pt8 1.0 8 1
78 {} {0.908478497847 0.911369594901 0.00214984887881} Pt9 1.0 9 1
78 {} {0.908199261298 0.661547189639 0.00162046802457} Pt10 1.0 10 1
78 {} {0.65818724492 0.911408304497 0.00164596437106} Pt11 1.0 11 1
78 {} {0.158431428045 0.661523120187 0.00210744702447} Pt12 1.0 12 1
78 {} {0.658466068554 0.16135002305 0.00156484168024} Pt13 1.0 13 1
78 {} {0.408572804204 0.411427309725 0.00195464962521} Pt14 1.0 14 1
78 {} {0.408427796859 0.16122972075 0.00159270662465} Pt15 1.0 15 1
78 {} {0.15842839255 0.411275337227 0.00146621616316} Pt16 1.0 16 1
78 {} {0.741742196298 0.744160742461 0.0804948934607} Pt17 1.0 17 1
78 {} {0.741644007673 0.493861268985 0.0806042496467} Pt18 1.0 18 1
78 {} {0.491513356119 0.744655577959 0.0806652025132} Pt19 1.0 19 1
78 {} {-0.00829176680754 0.494122166359 0.0801381951669} Pt20 1.0 20 1
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78 {} {0.241810301692 0.243990052332 0.080252248962} Pt22 1.0 22 1
78 {} {0.242064493438 -0.00584865308333 0.0804792433971} Pt23 1.0 23 1
78 {} {-0.00824245684134 0.243394060755 0.0802426549505} Pt24 1.0 24 1
78 {} {0.491292763694 0.494560668015 0.0811140464204} Pt25 1.0 25 1
78 {} {0.241562671202 0.743809162561 0.0816838037305} Pt26 1.0 26 1
78 {} {0.241764725704 0.494139617319 0.0809038848232} Pt27 1.0 27 1
78 {} {-0.00774329036903 0.743829286383 0.0812845031571} Pt28 1.0 28 1
78 {} {0.742154410367 0.243688947555 0.0806460153019} Pt29 1.0 29 1
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78 {} {0.907244897129 0.910254797586 0.237879835841} Pt54 1.0 54 1
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78 {} {0.658249935333 0.909307747156 0.237585515861} Pt56 1.0 56 1
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78 {} {0.658239405867 0.658915528659 0.237742298594} Pt64 1.0 64 1
1 {} {0.624384380174 0.330804644259 0.317849046999} H1 1.0 65 1
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1 {} {0.134268810146 0.701515786582 0.330649428913} H4 1.0 68 1
8 {} {0.453447193563 0.596943199009 0.346929753233} O1 1.0 69 1
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8 {} {0.626359748618 0.33957844997 0.352259159352} O3 1.0 71 1
8 {} {0.369569630368 0.427350408988 0.355462979693} O4 1.0 72 1
16 {} {0.477911140808 0.456934977166 0.372752482681} 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} {11.0868983636 11.0868983636 29.0524132727 90 90 60.0000032727} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868983636 0 0} {5.54344863338 9.60153594873 0} {0 0 29.0524132727}} {{0.0901965515697 0 0} {-0.0520749964593 0.104150003222 0} {0 0 0.0344205484967}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
@data
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	Atom2	reference	Atom
	CellOffset2	int	{{0 0 0}}
	Key	int	0
@end
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