iterations/neb0_image01_iter46.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 {} {0.663866045493 0.665098967349 -0.000100887434757} Pt1 1.0 1 1
78 {} {0.414113678798 0.914858907532 -0.000223461056908} Pt2 1.0 2 1
78 {} {0.414121545924 0.665184422367 -5.08684953736e-05} Pt3 1.0 3 1
78 {} {0.164018873091 0.915094307067 -0.000321374771826} Pt4 1.0 4 1
78 {} {0.914158788861 0.414890048903 0.00012911066866} Pt5 1.0 5 1
78 {} {0.913979586406 0.165122148099 -0.000121427131883} Pt6 1.0 6 1
78 {} {0.664179624469 0.414919630605 -0.000229115668833} Pt7 1.0 7 1
78 {} {0.164019628209 0.165225309237 0.000159583874693} Pt8 1.0 8 1
78 {} {0.913862553713 0.915213396351 -0.000262795325211} Pt9 1.0 9 1
78 {} {0.913863892932 0.665008001822 -2.51019224379e-05} Pt10 1.0 10 1
78 {} {0.664048779445 0.914969701179 -0.000237907769897} Pt11 1.0 11 1
78 {} {0.164006116219 0.665140460002 -6.35135433839e-05} Pt12 1.0 12 1
78 {} {0.664287135534 0.164858728546 -0.000153458350447} Pt13 1.0 13 1
78 {} {0.414126939902 0.414898097581 -0.000111438332431} Pt14 1.0 14 1
78 {} {0.413996361324 0.164855699501 7.64559515509e-05} Pt15 1.0 15 1
78 {} {0.163949061567 0.414881960941 6.39900737432e-05} Pt16 1.0 16 1
78 {} {0.747560254354 0.74789683657 0.0789014061093} Pt17 1.0 17 1
78 {} {0.747676161397 0.498134162352 0.0789199092845} Pt18 1.0 18 1
78 {} {0.497678155303 0.748075225254 0.0791024277215} Pt19 1.0 19 1
78 {} {-0.00191057411074 0.497770911401 0.0794345190067} Pt20 1.0 20 1
78 {} {0.49745431524 -0.00195875915607 0.0789145738963} Pt21 1.0 21 1
78 {} {0.247442462135 0.248674725068 0.0796379073076} Pt22 1.0 22 1
78 {} {0.247783443538 -0.00171731479797 0.078807914747} Pt23 1.0 23 1
78 {} {-0.00160364671405 0.248730597477 0.0794177781798} Pt24 1.0 24 1
78 {} {0.497739018676 0.497997973896 0.078741010253} Pt25 1.0 25 1
78 {} {0.247645349364 0.748243844924 0.0787793016515} Pt26 1.0 26 1
78 {} {0.247507049943 0.497928983914 0.0789804856885} Pt27 1.0 27 1
78 {} {-0.00241959410919 0.74779641239 0.0787429539439} Pt28 1.0 28 1
78 {} {0.747809811033 0.248200104801 0.0789415492645} Pt29 1.0 29 1
78 {} {0.74738532301 -0.00162489761647 0.0788798380336} Pt30 1.0 30 1
78 {} {0.496981885731 0.248251017277 0.0789227447076} Pt31 1.0 31 1
78 {} {-0.00249675493785 -0.00125710509011 0.0786958047461} Pt32 1.0 32 1
78 {} {0.330024140253 0.331585941397 0.157186778829} Pt33 1.0 33 1
78 {} {0.0812967523041 0.581150864605 0.156942543093} Pt34 1.0 34 1
78 {} {0.0822338528945 0.3321085524 0.15833869052} Pt35 1.0 35 1
78 {} {0.830884518882 0.580961543254 0.156766886987} Pt36 1.0 36 1
78 {} {0.581024651087 0.0814196775441 0.156692717798} Pt37 1.0 37 1
78 {} {0.581352922597 0.831109657039 0.156651932515} Pt38 1.0 38 1
78 {} {0.33119245196 0.0806368299732 0.156861687974} Pt39 1.0 39 1
78 {} {0.831118482419 0.831674647267 0.156333550021} Pt40 1.0 40 1
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78 {} {0.831307028221 0.081414083517 0.156730776609} Pt48 1.0 48 1
78 {} {0.415683975475 0.413625384675 0.233470620028} Pt49 1.0 49 1
78 {} {0.415509043099 0.162136460237 0.235866144075} Pt50 1.0 50 1
78 {} {0.161962326528 0.415929809062 0.238209244387} Pt51 1.0 51 1
78 {} {0.665588417479 0.163075987665 0.236202289139} Pt52 1.0 52 1
78 {} {0.163954669869 0.667631475633 0.234502503648} Pt53 1.0 53 1
78 {} {0.914438047268 0.914685641735 0.235900284587} Pt54 1.0 54 1
78 {} {0.912144583684 0.666332772286 0.235341440439} Pt55 1.0 55 1
78 {} {0.664657381196 0.913939617047 0.235902759622} Pt56 1.0 56 1
78 {} {0.165044945952 0.162740330248 0.236300378218} Pt57 1.0 57 1
78 {} {0.913115212335 0.41418352204 0.236221776682} Pt58 1.0 58 1
78 {} {0.914861361692 0.163843956503 0.236046574547} Pt59 1.0 59 1
78 {} {0.665784569552 0.413875242772 0.23589854809} Pt60 1.0 60 1
78 {} {0.414932276128 0.913623971711 0.235989533141} Pt61 1.0 61 1
78 {} {0.415539048901 0.664980355641 0.236111678451} Pt62 1.0 62 1
78 {} {0.164913268345 0.914337419768 0.235802723179} Pt63 1.0 63 1
78 {} {0.664445777298 0.66409787535 0.236055822677} Pt64 1.0 64 1
1 {} {0.510704951549 0.36647454136 0.320443762367} H1 1.0 65 1
1 {} {0.420723551761 0.528928679742 0.314956615786} H2 1.0 66 1
1 {} {0.25195491714 0.457023983854 0.320873086326} H3 1.0 67 1
1 {} {0.0931451298706 0.565305529045 0.319448653922} H4 1.0 68 1
8 {} {0.414881767654 0.445872360705 0.322043293606} O1 1.0 69 1
8 {} {0.159497684866 0.463864997291 0.318146644522} O2 1.0 70 1
8 {} {0.563911389031 0.446968167743 0.401912287157} O3 1.0 71 1
8 {} {0.305846953561 0.574334487061 0.411857422168} O4 1.0 72 1
16 {} {0.436717137094 0.445905952543 0.41242112372} 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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