iterations/neb0_image04_iter38.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 {} {0.660172007955 0.662540221472 0.00114993043435} Pt1 1.0 1 1
78 {} {0.410313567564 0.912648307834 0.00100001113971} Pt2 1.0 2 1
78 {} {0.410384049034 0.662612505613 0.00130816390594} Pt3 1.0 3 1
78 {} {0.160249913452 0.912568476559 0.00135982702404} Pt4 1.0 4 1
78 {} {0.9102187969 0.412458779106 0.00122102292943} Pt5 1.0 5 1
78 {} {0.91046705032 0.162428637775 0.00124882551094} Pt6 1.0 6 1
78 {} {0.660324955597 0.412606448777 0.00120485609703} Pt7 1.0 7 1
78 {} {0.160205963152 0.162563588853 0.000948271597768} Pt8 1.0 8 1
78 {} {0.910361223353 0.912586645079 0.00149245807899} Pt9 1.0 9 1
78 {} {0.910088587276 0.662660238941 0.00117743720597} Pt10 1.0 10 1
78 {} {0.660125909369 0.912613685786 0.00120922514386} Pt11 1.0 11 1
78 {} {0.160395734767 0.662518446638 0.00125563268343} Pt12 1.0 12 1
78 {} {0.660300049632 0.162504890156 0.00120730826955} Pt13 1.0 13 1
78 {} {0.410443683462 0.412514422869 0.00139210713553} Pt14 1.0 14 1
78 {} {0.410343593054 0.1624276646 0.00123403280736} Pt15 1.0 15 1
78 {} {0.16036277668 0.412423630932 0.00120543907307} Pt16 1.0 16 1
78 {} {0.743648557202 0.745588716513 0.0800774051534} Pt17 1.0 17 1
78 {} {0.743523212865 0.495482826918 0.0802371348801} Pt18 1.0 18 1
78 {} {0.493507945081 0.745826737603 0.0801573486024} Pt19 1.0 19 1
78 {} {-0.00628791052395 0.495600162138 0.0799069317165} Pt20 1.0 20 1
78 {} {0.493740482254 -0.00450024299 0.0801939458592} Pt21 1.0 21 1
78 {} {0.243859395583 0.245430858423 0.0800211805146} Pt22 1.0 22 1
78 {} {0.243928610827 -0.00444595704061 0.0799912471646} Pt23 1.0 23 1
78 {} {-0.00601763788008 0.2452283519 0.080157450064} Pt24 1.0 24 1
78 {} {0.493555977892 0.495781323527 0.0803589837089} Pt25 1.0 25 1
78 {} {0.243659313438 0.745387907901 0.0804409804133} Pt26 1.0 26 1
78 {} {0.243820199433 0.495557321189 0.0801930308274} Pt27 1.0 27 1
78 {} {-0.00586565440888 0.74532897891 0.0803389485772} Pt28 1.0 28 1
78 {} {0.744032666384 0.245360462812 0.0801491885751} Pt29 1.0 29 1
78 {} {0.743711976682 -0.00446842168588 0.080251318876} Pt30 1.0 30 1
78 {} {0.493750052417 0.245562954896 0.0802622498425} Pt31 1.0 31 1
78 {} {-0.00558560261331 -0.00556312087704 0.0806720920884} Pt32 1.0 32 1
78 {} {0.328123676474 0.327973314355 0.157758468549} Pt33 1.0 33 1
78 {} {0.0770883859153 0.577865849373 0.157396990085} Pt34 1.0 34 1
78 {} {0.0766448891078 0.327742953366 0.157409364511} Pt35 1.0 35 1
78 {} {0.826920941685 0.577784896136 0.157540650339} Pt36 1.0 36 1
78 {} {0.577595717699 0.0786158102168 0.157927875907} Pt37 1.0 37 1
78 {} {0.577401325741 0.82809916367 0.15784128392} Pt38 1.0 38 1
78 {} {0.327269203648 0.0782684965718 0.157782902141} Pt39 1.0 39 1
78 {} {0.826980978859 0.828942589439 0.157770289667} Pt40 1.0 40 1
78 {} {0.577388192146 0.577824467739 0.158075540265} Pt41 1.0 41 1
78 {} {0.578324797806 0.328125351379 0.157986489631} Pt42 1.0 42 1
78 {} {0.327631149502 0.577935817381 0.158074070857} Pt43 1.0 43 1
78 {} {0.826961179095 0.328076433142 0.158076408449} Pt44 1.0 44 1
78 {} {0.327367823568 0.828386405837 0.157874340325} Pt45 1.0 45 1
78 {} {0.0771207512288 0.0779380691049 0.157843578563} Pt46 1.0 46 1
78 {} {0.0783512423025 0.826484300619 0.159032487651} Pt47 1.0 47 1
78 {} {0.827599147873 0.0781996431269 0.157995868728} Pt48 1.0 48 1
78 {} {0.413786929627 0.408089115492 0.236850816765} Pt49 1.0 49 1
78 {} {0.411730371701 0.159753714047 0.237029285212} Pt50 1.0 50 1
78 {} {0.160566057181 0.406690534327 0.23503226548} Pt51 1.0 51 1
78 {} {0.661295995304 0.160546570721 0.237542559166} Pt52 1.0 52 1
78 {} {0.161673093699 0.65873074395 0.236872418069} Pt53 1.0 53 1
78 {} {0.909763757073 0.911706251725 0.237284106437} Pt54 1.0 54 1
78 {} {0.908071161315 0.661563682967 0.235702727396} Pt55 1.0 55 1
78 {} {0.660216766657 0.91138264899 0.236993931834} Pt56 1.0 56 1
78 {} {0.160986173789 0.159526556383 0.236943637878} Pt57 1.0 57 1
78 {} {0.909932799262 0.410523776964 0.237046316028} Pt58 1.0 58 1
78 {} {0.910717334059 0.160741762179 0.237151564043} Pt59 1.0 59 1
78 {} {0.661397519185 0.410190942766 0.238198645898} Pt60 1.0 60 1
78 {} {0.411149479258 0.910389632984 0.2369652248} Pt61 1.0 61 1
78 {} {0.411860284913 0.660837690163 0.236749120985} Pt62 1.0 62 1
78 {} {0.161385652782 0.911357129256 0.237196845628} Pt63 1.0 63 1
78 {} {0.660518777447 0.6606117745 0.23707468048} Pt64 1.0 64 1
1 {} {0.601418248652 0.339486596307 0.326189984833} H1 1.0 65 1
1 {} {0.452000089851 0.560929770827 0.308784610042} H2 1.0 66 1
1 {} {0.243365441207 0.504848562778 0.328277590915} H3 1.0 67 1
1 {} {0.115465201107 0.656309181477 0.327767425889} H4 1.0 68 1
8 {} {0.427567786708 0.593654366858 0.341021534826} O1 1.0 69 1
8 {} {0.155663771254 0.56831964926 0.311645969294} O2 1.0 70 1
8 {} {0.595537095936 0.344604422344 0.360175057526} O3 1.0 71 1
8 {} {0.345670041772 0.449316197305 0.380128776266} O4 1.0 72 1
16 {} {0.459915502799 0.480109160775 0.381745679987} 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
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	Atom1	reference	Atom
	Atom2	reference	Atom
	CellOffset2	int	{{0 0 0}}
	Key	int	0
@end
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