iterations/neb0_image04_iter18.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 {} {0.660126533322 0.662369440722 0.00134220214052} Pt1 1.0 1 1
78 {} {0.410175661623 0.912401488884 0.00128351430181} Pt2 1.0 2 1
78 {} {0.410256785406 0.662352814282 0.00143117250079} Pt3 1.0 3 1
78 {} {0.160176203115 0.912430326344 0.00140884832356} Pt4 1.0 4 1
78 {} {0.910169427749 0.412280418581 0.00139110466677} Pt5 1.0 5 1
78 {} {0.910186455789 0.162365633234 0.00133464294086} Pt6 1.0 6 1
78 {} {0.66026284834 0.412346003445 0.00133493347353} Pt7 1.0 7 1
78 {} {0.160078371564 0.162373839016 0.00126738326885} Pt8 1.0 8 1
78 {} {0.910165906365 0.912416035684 0.00147148012721} Pt9 1.0 9 1
78 {} {0.910101317867 0.662385591909 0.00139387323541} Pt10 1.0 10 1
78 {} {0.660094255521 0.912372063462 0.00139361442204} Pt11 1.0 11 1
78 {} {0.160201534111 0.662330907994 0.00137813932774} Pt12 1.0 12 1
78 {} {0.660236883915 0.162326314809 0.00134075953143} Pt13 1.0 13 1
78 {} {0.410252672 0.412325767511 0.00146408811768} Pt14 1.0 14 1
78 {} {0.410204462435 0.162322925288 0.00141356707324} Pt15 1.0 15 1
78 {} {0.160188381662 0.412290266689 0.00140799967321} Pt16 1.0 16 1
78 {} {0.743573986577 0.745516568941 0.0803050479635} Pt17 1.0 17 1
78 {} {0.743589471282 0.495521411352 0.0803236915573} Pt18 1.0 18 1
78 {} {0.493398213654 0.745762888114 0.0803535062402} Pt19 1.0 19 1
78 {} {-0.0061729401658 0.495592120213 0.0803474976856} Pt20 1.0 20 1
78 {} {0.493507040968 -0.00447261760752 0.080352340488} Pt21 1.0 21 1
78 {} {0.243602870207 0.245668472003 0.0803621759661} Pt22 1.0 22 1
78 {} {0.243636406804 -0.00435076987961 0.0801804803045} Pt23 1.0 23 1
78 {} {-0.006149868887 0.245609121298 0.080381210429} Pt24 1.0 24 1
78 {} {0.493137819475 0.495799859155 0.0804625945784} Pt25 1.0 25 1
78 {} {0.243448650844 0.745288782929 0.0804874978821} Pt26 1.0 26 1
78 {} {0.24339745306 0.495650833996 0.0805560366872} Pt27 1.0 27 1
78 {} {-0.00601144162558 0.745085000255 0.0804756965212} Pt28 1.0 28 1
78 {} {0.74361151763 0.245554224719 0.0802857890114} Pt29 1.0 29 1
78 {} {0.743591856902 -0.00457001974874 0.0803489680197} Pt30 1.0 30 1
78 {} {0.493187742441 0.245705154139 0.0804151062165} Pt31 1.0 31 1
78 {} {-0.00602077586352 -0.00516218985787 0.0805386042665} Pt32 1.0 32 1
78 {} {0.327373254265 0.328469024314 0.158125747089} Pt33 1.0 33 1
78 {} {0.0771219657055 0.578053793267 0.157821217101} Pt34 1.0 34 1
78 {} {0.0772384812669 0.328313562476 0.157887087784} Pt35 1.0 35 1
78 {} {0.827082002665 0.577903954106 0.157673628906} Pt36 1.0 36 1
78 {} {0.577385561755 0.078587125559 0.157836572953} Pt37 1.0 37 1
78 {} {0.577166734193 0.828068545371 0.157804050953} Pt38 1.0 38 1
78 {} {0.327138334677 0.0781845595042 0.157742135054} Pt39 1.0 39 1
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78 {} {0.413478393 0.408877603878 0.237172688262} Pt49 1.0 49 1
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78 {} {0.160544042258 0.660036817614 0.237287796934} Pt53 1.0 53 1
78 {} {0.909571528116 0.911948024958 0.23684107821} Pt54 1.0 54 1
78 {} {0.908162440896 0.661635322928 0.236059798351} Pt55 1.0 55 1
78 {} {0.660326129913 0.911050139248 0.236837773711} Pt56 1.0 56 1
78 {} {0.16095126719 0.159995729054 0.236794565664} Pt57 1.0 57 1
78 {} {0.910159946396 0.410505210554 0.236855994305} Pt58 1.0 58 1
78 {} {0.910829319333 0.160720551262 0.236904579978} Pt59 1.0 59 1
78 {} {0.66109393661 0.410062794124 0.238114379475} Pt60 1.0 60 1
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78 {} {0.412080490859 0.660562532716 0.237377610533} Pt62 1.0 62 1
78 {} {0.161236026135 0.911425403916 0.236860047172} Pt63 1.0 63 1
78 {} {0.660704563441 0.660570242681 0.236927218969} Pt64 1.0 64 1
1 {} {0.598195016667 0.342752179751 0.327585253815} H1 1.0 65 1
1 {} {0.451712936817 0.566146536196 0.307710303153} H2 1.0 66 1
1 {} {0.24571341772 0.50715136291 0.325725303174} H3 1.0 67 1
1 {} {0.123059969083 0.654459012717 0.325124758267} H4 1.0 68 1
8 {} {0.433669845482 0.582427523689 0.340366284842} O1 1.0 69 1
8 {} {0.15573608735 0.562328657844 0.311992497225} O2 1.0 70 1
8 {} {0.611253132279 0.344692955622 0.359053743495} O3 1.0 71 1
8 {} {0.33058013899 0.460800424412 0.380850530537} O4 1.0 72 1
16 {} {0.457579160445 0.472463260226 0.381232871123} 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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	Atom1	reference	Atom
	Atom2	reference	Atom
	CellOffset2	int	{{0 0 0}}
	Key	int	0
@end
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