iterations/neb0_image04_iter14.sci output for 564: 4940072_SO2_t_3990147

Status: finished

#MD System 2.0

@Title neb0_image04

@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 {} {0.660097613503 0.66233450901 0.00138042932931} Pt1 1.0 1 1
78 {} {0.41012296623 0.91236723795 0.00133454991108} Pt2 1.0 2 1
78 {} {0.410215025299 0.662308279064 0.00145543906763} Pt3 1.0 3 1
78 {} {0.16015045612 0.912404506837 0.00143041173705} Pt4 1.0 4 1
78 {} {0.910119361007 0.412250180882 0.00141875209733} Pt5 1.0 5 1
78 {} {0.91012457617 0.16234227317 0.00136101685626} Pt6 1.0 6 1
78 {} {0.660237034745 0.412296825518 0.00136696475971} Pt7 1.0 7 1
78 {} {0.160062936703 0.162302503822 0.00131976600567} Pt8 1.0 8 1
78 {} {0.910108194576 0.912389960245 0.00147648304112} Pt9 1.0 9 1
78 {} {0.910067886238 0.662342705836 0.00142548845075} Pt10 1.0 10 1
78 {} {0.660065780785 0.912327322387 0.00142774476746} Pt11 1.0 11 1
78 {} {0.160155112324 0.662299019664 0.00140095478003} Pt12 1.0 12 1
78 {} {0.660205759331 0.162291848434 0.00137277338536} Pt13 1.0 13 1
78 {} {0.410215239251 0.412277869782 0.00147760520928} Pt14 1.0 14 1
78 {} {0.410165407194 0.162288793063 0.0014409909542} Pt15 1.0 15 1
78 {} {0.160142962922 0.412256752145 0.00143518217327} Pt16 1.0 16 1
78 {} {0.743519411382 0.745512120192 0.080357433713} Pt17 1.0 17 1
78 {} {0.743536007674 0.495522113399 0.0803736481194} Pt18 1.0 18 1
78 {} {0.493361217997 0.74575662232 0.0803933276707} Pt19 1.0 19 1
78 {} {-0.00618820294361 0.495595319312 0.0804238939929} Pt20 1.0 20 1
78 {} {0.493453077982 -0.00450410637959 0.080397084978} Pt21 1.0 21 1
78 {} {0.243553114597 0.24566696964 0.0804194061548} Pt22 1.0 22 1
78 {} {0.243621681078 -0.00442232232632 0.0802603438638} Pt23 1.0 23 1
78 {} {-0.00620231072776 0.245612280103 0.0804135419722} Pt24 1.0 24 1
78 {} {0.49306978371 0.495805011205 0.0804989521068} Pt25 1.0 25 1
78 {} {0.243411810208 0.745254354033 0.0805194538134} Pt26 1.0 26 1
78 {} {0.243325855077 0.49566603574 0.080630715139} Pt27 1.0 27 1
78 {} {-0.00605600943549 0.745038803676 0.0805217765989} Pt28 1.0 28 1
78 {} {0.743536146673 0.245550474493 0.0803399484135} Pt29 1.0 29 1
78 {} {0.743540463481 -0.00459097289005 0.0803901338811} Pt30 1.0 30 1
78 {} {0.493122490404 0.245681877088 0.0804528384145} Pt31 1.0 31 1
78 {} {-0.00610275264288 -0.00512061851556 0.0805468995844} Pt32 1.0 32 1
78 {} {0.327223001519 0.328499708254 0.158118766849} Pt33 1.0 33 1
78 {} {0.0771231773414 0.578015507257 0.157833862635} Pt34 1.0 34 1
78 {} {0.0772605273988 0.328363818622 0.157893035299} Pt35 1.0 35 1
78 {} {0.827095178506 0.577893224548 0.157653623645} Pt36 1.0 36 1
78 {} {0.577340516165 0.0785456588133 0.157781512497} Pt37 1.0 37 1
78 {} {0.577116959897 0.828049936247 0.157766762088} Pt38 1.0 38 1
78 {} {0.327083420656 0.0781648093043 0.157704305349} Pt39 1.0 39 1
78 {} {0.826973212489 0.82848444449 0.157702317353} Pt40 1.0 40 1
78 {} {0.577376212375 0.577598178982 0.157885918263} Pt41 1.0 41 1
78 {} {0.577423416864 0.32830556001 0.157797984277} Pt42 1.0 42 1
78 {} {0.326902170814 0.578363353943 0.158214196009} Pt43 1.0 43 1
78 {} {0.826899786388 0.328213559904 0.15789716647} Pt44 1.0 44 1
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78 {} {0.0767810213781 0.0783516850093 0.157656440205} Pt46 1.0 46 1
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78 {} {0.413467150641 0.408922907323 0.237255039902} Pt49 1.0 49 1
78 {} {0.411348812614 0.159721617649 0.236770271985} Pt50 1.0 50 1
78 {} {0.160646946321 0.40810116064 0.236319557948} Pt51 1.0 51 1
78 {} {0.660838042145 0.160837925045 0.237613936136} Pt52 1.0 52 1
78 {} {0.160371832664 0.660179730907 0.237428296593} Pt53 1.0 53 1
78 {} {0.90952405193 0.911939536187 0.236807408814} Pt54 1.0 54 1
78 {} {0.908181369526 0.661590123414 0.236145147772} Pt55 1.0 55 1
78 {} {0.660319361301 0.910934440966 0.23684520199} Pt56 1.0 56 1
78 {} {0.160907433998 0.160012091739 0.236792161796} Pt57 1.0 57 1
78 {} {0.91021181309 0.410466208765 0.236844889508} Pt58 1.0 58 1
78 {} {0.910898698891 0.160639304456 0.236906846333} Pt59 1.0 59 1
78 {} {0.660940624201 0.409974270049 0.238220447606} Pt60 1.0 60 1
78 {} {0.411017552135 0.910339059496 0.236882774486} Pt61 1.0 61 1
78 {} {0.412006098961 0.660872450952 0.237197366743} Pt62 1.0 62 1
78 {} {0.16115911134 0.911438708892 0.236859288339} Pt63 1.0 63 1
78 {} {0.660670653044 0.660601648583 0.236940235633} Pt64 1.0 64 1
1 {} {0.596044998046 0.343404145892 0.325441312104} H1 1.0 65 1
1 {} {0.451970386452 0.568696040676 0.304665247851} H2 1.0 66 1
1 {} {0.248851102247 0.506319484717 0.325656235361} H3 1.0 67 1
1 {} {0.124416399466 0.65452292903 0.324846393921} H4 1.0 68 1
8 {} {0.435578997991 0.580526178087 0.343536144428} O1 1.0 69 1
8 {} {0.152151076436 0.564128841936 0.311762948519} O2 1.0 70 1
8 {} {0.622819696053 0.339894687914 0.360754821829} O3 1.0 71 1
8 {} {0.327339931229 0.463054326103 0.380855184052} O4 1.0 72 1
16 {} {0.451252240907 0.473350810126 0.381089362769} 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} {11.0868987273 11.0868987273 29.0524125455 90 90 60.0000025455} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868987273 0 0} {5.54344893707 9.60153619328 0} {0 0 29.0524125455}} {{0.0901965486108 0 0} {-0.0520749962776 0.10415000057 0} {0 0 0.0344205493583}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
@data
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@Columns Bond
	AsymmetricBond	reference	AsymmetricBond
	Atom1	reference	Atom
	Atom2	reference	Atom
	CellOffset2	int	{{0 0 0}}
	Key	int	0
@end
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