iterations/neb0_image05_iter61.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 {} {0.658399072667 0.661419054161 0.0013336848797} Pt1 1.0 1 1
78 {} {0.408496304411 0.911632969731 0.00129599216257} Pt2 1.0 2 1
78 {} {0.408473222888 0.661684090889 0.00205912368956} Pt3 1.0 3 1
78 {} {0.158588651185 0.91146080718 0.00208910207267} Pt4 1.0 4 1
78 {} {0.908268751212 0.411403662404 0.00109590456799} Pt5 1.0 5 1
78 {} {0.908536213729 0.161461448023 0.0013922524224} Pt6 1.0 6 1
78 {} {0.658612886025 0.411520986916 0.00155212360705} Pt7 1.0 7 1
78 {} {0.158443680563 0.161488760363 0.000937272645179} Pt8 1.0 8 1
78 {} {0.908606604236 0.91152374904 0.00213275658368} Pt9 1.0 9 1
78 {} {0.908362183901 0.661693344398 0.00153414587075} Pt10 1.0 10 1
78 {} {0.658335896628 0.911559214606 0.00155733926842} Pt11 1.0 11 1
78 {} {0.158571555943 0.661713174074 0.0020950379947} Pt12 1.0 12 1
78 {} {0.658650094502 0.161484001931 0.00150367052687} Pt13 1.0 13 1
78 {} {0.408742201829 0.41158386604 0.00186922506856} Pt14 1.0 14 1
78 {} {0.408594008328 0.161392339535 0.00146549656094} Pt15 1.0 15 1
78 {} {0.158547728132 0.411470314761 0.00130652312629} Pt16 1.0 16 1
78 {} {0.741913569463 0.744195360483 0.080429395999} Pt17 1.0 17 1
78 {} {0.741884564546 0.493857322429 0.0805147071388} Pt18 1.0 18 1
78 {} {0.491722175242 0.744706878794 0.0806284792262} Pt19 1.0 19 1
78 {} {-0.00813028189842 0.494086307578 0.0800134662766} Pt20 1.0 20 1
78 {} {0.491960489336 -0.00577323490047 0.0805846525469} Pt21 1.0 21 1
78 {} {0.241939891648 0.244073377671 0.0801042987453} Pt22 1.0 22 1
78 {} {0.242225520706 -0.00576253900035 0.0804279315198} Pt23 1.0 23 1
78 {} {-0.00805937995627 0.243449949373 0.0801525639116} Pt24 1.0 24 1
78 {} {0.49147012766 0.494541556933 0.0810745769936} Pt25 1.0 25 1
78 {} {0.241783766632 0.743796775052 0.0816535552573} Pt26 1.0 26 1
78 {} {0.241949786176 0.494049930605 0.0808162940336} Pt27 1.0 27 1
78 {} {-0.00759295758092 0.743809904569 0.0812450482019} Pt28 1.0 28 1
78 {} {0.74230625054 0.243701828471 0.080614296372} Pt29 1.0 29 1
78 {} {0.741957304894 -0.00609118986146 0.0807629752476} Pt30 1.0 30 1
78 {} {0.492115625028 0.244034728253 0.0805910371346} Pt31 1.0 31 1
78 {} {-0.00723130319203 -0.00725370946161 0.0812474399072} Pt32 1.0 32 1
78 {} {0.32629680576 0.325664742484 0.158067512393} Pt33 1.0 33 1
78 {} {0.0755522059513 0.575862650786 0.158391125386} Pt34 1.0 34 1
78 {} {0.0742825378807 0.32585183364 0.157404458481} Pt35 1.0 35 1
78 {} {0.825072130805 0.575910708263 0.15783415603} Pt36 1.0 36 1
78 {} {0.575995897417 0.0769532527132 0.15842994991} Pt37 1.0 37 1
78 {} {0.575554593362 0.826419533468 0.15832018737} Pt38 1.0 38 1
78 {} {0.32519491739 0.0766911481442 0.158147164951} Pt39 1.0 39 1
78 {} {0.825174324159 0.827015059911 0.158468037754} Pt40 1.0 40 1
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78 {} {0.576357187846 0.326636534028 0.158514707172} Pt42 1.0 42 1
78 {} {0.324759694865 0.576312802632 0.159607336226} Pt43 1.0 43 1
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78 {} {0.325533377203 0.826765348702 0.158743272732} Pt45 1.0 45 1
78 {} {0.0752180110581 0.0758841436577 0.158366416724} Pt46 1.0 46 1
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78 {} {0.411623169248 0.405366149621 0.237440268657} Pt49 1.0 49 1
78 {} {0.409690702054 0.157441811169 0.237376912671} Pt50 1.0 50 1
78 {} {0.159096955229 0.404842340757 0.235638204615} Pt51 1.0 51 1
78 {} {0.659670021235 0.158369120048 0.238043801186} Pt52 1.0 52 1
78 {} {0.159724093075 0.656309279039 0.239420266683} Pt53 1.0 53 1
78 {} {0.907569365373 0.909972962961 0.23783625239} Pt54 1.0 54 1
78 {} {0.906450349081 0.658690226388 0.236247549311} Pt55 1.0 55 1
78 {} {0.658473813282 0.909134499658 0.237500126881} Pt56 1.0 56 1
78 {} {0.158844208652 0.157881229651 0.237267942213} Pt57 1.0 57 1
78 {} {0.908283662719 0.408437862676 0.23734733478} Pt58 1.0 58 1
78 {} {0.908938830351 0.158874790487 0.237929116364} Pt59 1.0 59 1
78 {} {0.659247833856 0.408538735625 0.238716970871} Pt60 1.0 60 1
78 {} {0.409066009923 0.908524782818 0.237564674646} Pt61 1.0 61 1
78 {} {0.41060011245 0.658288965252 0.238001725756} Pt62 1.0 62 1
78 {} {0.159500986509 0.909388807453 0.238128637185} Pt63 1.0 63 1
78 {} {0.658484496355 0.658812318186 0.237624462714} Pt64 1.0 64 1
1 {} {0.622850297213 0.329984300753 0.318026153186} H1 1.0 65 1
1 {} {0.454283740733 0.589526419131 0.311676997368} H2 1.0 66 1
1 {} {0.235693150041 0.53837142822 0.326899541079} H3 1.0 67 1
1 {} {0.131551250033 0.700998019008 0.331365398839} H4 1.0 68 1
8 {} {0.45229817822 0.597267055279 0.346760964014} O1 1.0 69 1
8 {} {0.146875763218 0.619249339728 0.314186856865} O2 1.0 70 1
8 {} {0.623643938265 0.340201290104 0.35241745064} O3 1.0 71 1
8 {} {0.369418562302 0.427310664105 0.356358755003} O4 1.0 72 1
16 {} {0.477368358907 0.458011529002 0.3735009171} 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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@Columns Bond
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	Atom1	reference	Atom
	Atom2	reference	Atom
	CellOffset2	int	{{0 0 0}}
	Key	int	0
@end
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