iterations/neb0_image05_iter49.sci output for 564: 4940072_SO2_t_3990147

Status: finished

#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 {} {0.658204053958 0.661181472146 0.00143907455674} Pt1 1.0 1 1
78 {} {0.408237334457 0.911446303221 0.00138149465998} Pt2 1.0 2 1
78 {} {0.408226601356 0.661473850096 0.00208389670168} Pt3 1.0 3 1
78 {} {0.158349449572 0.911222537671 0.002118736663} Pt4 1.0 4 1
78 {} {0.908075373658 0.411195332703 0.0012509014881} Pt5 1.0 5 1
78 {} {0.908327131346 0.161291238554 0.00148238739903} Pt6 1.0 6 1
78 {} {0.658380736122 0.411335440489 0.00163026253702} Pt7 1.0 7 1
78 {} {0.158218572399 0.161321205391 0.00107050252193} Pt8 1.0 8 1
78 {} {0.908442775317 0.911322463189 0.00215767932241} Pt9 1.0 9 1
78 {} {0.908136915175 0.661515836436 0.00163228432267} Pt10 1.0 10 1
78 {} {0.658132838289 0.911365295362 0.00166270292501} Pt11 1.0 11 1
78 {} {0.158383740374 0.661474158946 0.00211829440352} Pt12 1.0 12 1
78 {} {0.658400067356 0.161309628409 0.00157019659075} Pt13 1.0 13 1
78 {} {0.408520701557 0.411386093174 0.00197844627266} Pt14 1.0 14 1
78 {} {0.408373260443 0.161175876833 0.00161996592983} Pt15 1.0 15 1
78 {} {0.158389257846 0.411213963948 0.00149711797429} Pt16 1.0 16 1
78 {} {0.741675351471 0.744147554107 0.0805129176644} Pt17 1.0 17 1
78 {} {0.741535484054 0.493851977587 0.0806367212} Pt18 1.0 18 1
78 {} {0.491437146206 0.744648530638 0.0806842073265} Pt19 1.0 19 1
78 {} {-0.00835133018706 0.494142860498 0.080174167851} Pt20 1.0 20 1
78 {} {0.491730210039 -0.00596689443141 0.0807093785636} Pt21 1.0 21 1
78 {} {0.241759495015 0.243933641088 0.0802921044158} Pt22 1.0 22 1
78 {} {0.242024158391 -0.00589281805768 0.0805001553709} Pt23 1.0 23 1
78 {} {-0.00832019453188 0.243321390868 0.0802572299932} Pt24 1.0 24 1
78 {} {0.491227739917 0.494576365877 0.0811456209144} Pt25 1.0 25 1
78 {} {0.241478649538 0.743804598226 0.0817413421248} Pt26 1.0 26 1
78 {} {0.24168593524 0.494189306545 0.0809478210084} Pt27 1.0 27 1
78 {} {-0.00778012090434 0.743814897541 0.081328956381} Pt28 1.0 28 1
78 {} {0.74212941581 0.243650982387 0.08065718654} Pt29 1.0 29 1
78 {} {0.741711221502 -0.00611647986751 0.0808014003307} Pt30 1.0 30 1
78 {} {0.491968313307 0.243940909986 0.080681188328} Pt31 1.0 31 1
78 {} {-0.00743144999384 -0.00728951861437 0.0812762861839} Pt32 1.0 32 1
78 {} {0.326073719403 0.32576673698 0.158141637523} Pt33 1.0 33 1
78 {} {0.0751951844714 0.575792727513 0.158337959828} Pt34 1.0 34 1
78 {} {0.07396340399 0.325897088398 0.157465963516} Pt35 1.0 35 1
78 {} {0.824767435067 0.575943025158 0.157897341842} Pt36 1.0 36 1
78 {} {0.575739248198 0.0770736254332 0.158426060522} Pt37 1.0 37 1
78 {} {0.575369677616 0.826437121448 0.158324709173} Pt38 1.0 38 1
78 {} {0.324961617145 0.0767919684353 0.158215349622} Pt39 1.0 39 1
78 {} {0.824867171451 0.82711983897 0.158464607634} Pt40 1.0 40 1
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78 {} {0.325284641103 0.826897803379 0.15868614845} Pt45 1.0 45 1
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78 {} {0.411767455156 0.405086758686 0.237657078904} Pt49 1.0 49 1
78 {} {0.409561439819 0.157474214163 0.237617775399} Pt50 1.0 50 1
78 {} {0.158855247371 0.404457214483 0.23580097437} Pt51 1.0 51 1
78 {} {0.659497616492 0.158596233519 0.238130008062} Pt52 1.0 52 1
78 {} {0.159659815124 0.656034334798 0.239259025569} Pt53 1.0 53 1
78 {} {0.907105861795 0.910337116562 0.237936482911} Pt54 1.0 54 1
78 {} {0.905791580216 0.658947785267 0.236394188356} Pt55 1.0 55 1
78 {} {0.658174576458 0.909340938525 0.237631904738} Pt56 1.0 56 1
78 {} {0.1586602292 0.157847888856 0.23747728269} Pt57 1.0 57 1
78 {} {0.907961432161 0.40856315998 0.237621742244} Pt58 1.0 58 1
78 {} {0.908671254178 0.159120865422 0.23800172124} Pt59 1.0 59 1
78 {} {0.659080356786 0.408679164149 0.238952744122} Pt60 1.0 60 1
78 {} {0.40885508393 0.908635101225 0.237690417832} Pt61 1.0 61 1
78 {} {0.410450346557 0.658494463112 0.238137812334} Pt62 1.0 62 1
78 {} {0.159257532538 0.90967628497 0.238212479443} Pt63 1.0 63 1
78 {} {0.658119240643 0.658945518085 0.237802608939} Pt64 1.0 64 1
1 {} {0.624941374808 0.330943660841 0.317921726596} H1 1.0 65 1
1 {} {0.455778900612 0.590481134722 0.311912811209} H2 1.0 66 1
1 {} {0.235958746143 0.539053607363 0.326179383946} H3 1.0 67 1
1 {} {0.1353214955 0.701212018437 0.330427087968} H4 1.0 68 1
8 {} {0.453899776674 0.596771261223 0.346928392372} O1 1.0 69 1
8 {} {0.147440913667 0.620844836797 0.313363379463} O2 1.0 70 1
8 {} {0.627867199464 0.339042544671 0.352111507256} O3 1.0 71 1
8 {} {0.369074868815 0.427073956759 0.355126256869} O4 1.0 72 1
16 {} {0.478587348765 0.456786690549 0.372008720386} 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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	Atom1	reference	Atom
	Atom2	reference	Atom
	CellOffset2	int	{{0 0 0}}
	Key	int	0
@end
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