iterations/neb0_image01_iter11.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
78 {} {0.664383042433 0.665201903291 0.000367316683924} Pt1 1.0 1 1
78 {} {0.4144326634 0.91513367908 0.000353973266222} Pt2 1.0 2 1
78 {} {0.414437643131 0.66518399796 0.000375777336253} Pt3 1.0 3 1
78 {} {0.164414054997 0.91520264575 0.000318257913865} Pt4 1.0 4 1
78 {} {0.914410455884 0.415123308949 0.000376699126606} Pt5 1.0 5 1
78 {} {0.914391044294 0.165146365419 0.000321059735806} Pt6 1.0 6 1
78 {} {0.66443587797 0.415146018329 0.000327358873754} Pt7 1.0 7 1
78 {} {0.164385330353 0.165159507299 0.000370187618405} Pt8 1.0 8 1
78 {} {0.914371933083 0.915248039909 0.000349671229291} Pt9 1.0 9 1
78 {} {0.914370831807 0.665227252811 0.000371818100541} Pt10 1.0 10 1
78 {} {0.664412658365 0.91517169082 0.00033543699156} Pt11 1.0 11 1
78 {} {0.164404993799 0.665207023804 0.000381103464268} Pt12 1.0 12 1
78 {} {0.664502558253 0.165112889706 0.000333497837288} Pt13 1.0 13 1
78 {} {0.414472493733 0.415149937258 0.000381658309924} Pt14 1.0 14 1
78 {} {0.414470454549 0.165128224157 0.000376430984597} Pt15 1.0 15 1
78 {} {0.16442118097 0.415159698145 0.000346715870931} Pt16 1.0 16 1
78 {} {0.747796314927 0.748367589434 0.0788640410812} Pt17 1.0 17 1
78 {} {0.747814838606 0.498488958671 0.0788403945133} Pt18 1.0 18 1
78 {} {0.497788954253 0.748438106612 0.0789224809906} Pt19 1.0 19 1
78 {} {-0.00195967855848 0.498354585608 0.0790066579097} Pt20 1.0 20 1
78 {} {0.497710231762 -0.00156207212708 0.0788544936825} Pt21 1.0 21 1
78 {} {0.247631257199 0.248698091832 0.0789813575209} Pt22 1.0 22 1
78 {} {0.247835206434 -0.00150784052005 0.0788263843932} Pt23 1.0 23 1
78 {} {-0.0019871360247 0.24868348882 0.0789804681018} Pt24 1.0 24 1
78 {} {0.49770847101 0.498547394547 0.0788572119867} Pt25 1.0 25 1
78 {} {0.247798240272 0.748460545442 0.0788656027937} Pt26 1.0 26 1
78 {} {0.247639255225 0.49838376454 0.0789872377183} Pt27 1.0 27 1
78 {} {-0.00206790746628 0.748168001341 0.078890724117} Pt28 1.0 28 1
78 {} {0.747888408799 0.248388744869 0.0788438552964} Pt29 1.0 29 1
78 {} {0.747786624744 -0.00149221745358 0.0788574784578} Pt30 1.0 30 1
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1 {} {0.498382890537 0.365093574561 0.327096741446} H1 1.0 65 1
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1 {} {0.254651686498 0.457516795764 0.323670653357} H3 1.0 67 1
1 {} {0.0969340200448 0.561434252801 0.321716941377} H4 1.0 68 1
8 {} {0.415550379355 0.451060155949 0.333295448506} O1 1.0 69 1
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8 {} {0.56698068615 0.441553041843 0.394284530034} O3 1.0 71 1
8 {} {0.294809363691 0.574047434728 0.411435489057} O4 1.0 72 1
16 {} {0.425329951495 0.45015357658 0.402858229632} 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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