#MD System 2.0

@Title neb0_image03

@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 {} {0.660623532234 0.662956962755 0.000704752188976} Pt1 1.0 1 1
78 {} {0.411069226657 0.912786269318 0.000646501621705} Pt2 1.0 2 1
78 {} {0.410871866264 0.662981545044 0.000718338561714} Pt3 1.0 3 1
78 {} {0.160555756476 0.912900035002 0.00097300190741} Pt4 1.0 4 1
78 {} {0.910509038843 0.412947627029 0.000772983132888} Pt5 1.0 5 1
78 {} {0.910928990339 0.162590659998 0.00121772105562} Pt6 1.0 6 1
78 {} {0.660884405218 0.412804861649 0.000869742565323} Pt7 1.0 7 1
78 {} {0.160808462819 0.162955127402 0.000867742993383} Pt8 1.0 8 1
78 {} {0.9106262683 0.912907732614 0.00109810082913} Pt9 1.0 9 1
78 {} {0.910364001939 0.663125893949 0.000554843512233} Pt10 1.0 10 1
78 {} {0.660635157392 0.912864588817 0.000784853818479} Pt11 1.0 11 1
78 {} {0.160641712342 0.662979391949 0.000493025532557} Pt12 1.0 12 1
78 {} {0.660833764237 0.162584087528 0.00100387812541} Pt13 1.0 13 1
78 {} {0.411057849779 0.412607843401 0.000686567722768} Pt14 1.0 14 1
78 {} {0.410983800803 0.162644533434 0.000875999381642} Pt15 1.0 15 1
78 {} {0.16075375902 0.412714541955 0.00047081140903} Pt16 1.0 16 1
78 {} {0.744253926874 0.745835659882 0.0798537267692} Pt17 1.0 17 1
78 {} {0.744787712975 0.495462481825 0.079776238905} Pt18 1.0 18 1
78 {} {0.494511950965 0.746079555009 0.0796494580353} Pt19 1.0 19 1
78 {} {-0.00592087472661 0.495748072838 0.0793580629894} Pt20 1.0 20 1
78 {} {0.494590072391 -0.00445279519382 0.0800477707551} Pt21 1.0 21 1
78 {} {0.24453881458 0.245650725718 0.0797294835703} Pt22 1.0 22 1
78 {} {0.244320176642 -0.0036754807718 0.0796213997943} Pt23 1.0 23 1
78 {} {-0.00526810693678 0.245412456053 0.0799862764108} Pt24 1.0 24 1
78 {} {0.494572652185 0.495552168463 0.0793755614749} Pt25 1.0 25 1
78 {} {0.244023201237 0.745933623115 0.0794671265113} Pt26 1.0 26 1
78 {} {0.244119622676 0.495486849781 0.0790547559585} Pt27 1.0 27 1
78 {} {-0.00586324685698 0.745732854924 0.0796638443096} Pt28 1.0 28 1
78 {} {0.744917364336 0.245056469132 0.0799358558575} Pt29 1.0 29 1
78 {} {0.744313136036 -0.00451833533068 0.0801571168438} Pt30 1.0 30 1
78 {} {0.494589902747 0.245262052153 0.0798093766306} Pt31 1.0 31 1
78 {} {-0.00540134316604 -0.00479023495945 0.0804507134964} Pt32 1.0 32 1
78 {} {0.327910599844 0.327690559612 0.156907738512} Pt33 1.0 33 1
78 {} {0.077287178214 0.578281824072 0.156380528688} Pt34 1.0 34 1
78 {} {0.077436453678 0.328038979096 0.157306995883} Pt35 1.0 35 1
78 {} {0.827694278579 0.578105874944 0.157382428683} Pt36 1.0 36 1
78 {} {0.577839490761 0.0782040609312 0.157924224887} Pt37 1.0 37 1
78 {} {0.577879479871 0.828680261887 0.157851138161} Pt38 1.0 38 1
78 {} {0.327581726214 0.0790308033627 0.157833440234} Pt39 1.0 39 1
78 {} {0.827470788459 0.829276219641 0.157623494473} Pt40 1.0 40 1
78 {} {0.578619776931 0.57891630777 0.156713185544} Pt41 1.0 41 1
78 {} {0.57924876256 0.327663268945 0.156693802136} Pt42 1.0 42 1
78 {} {0.327800151837 0.578898077926 0.156080392928} Pt43 1.0 43 1
78 {} {0.8297635658 0.326956572268 0.157444059837} Pt44 1.0 44 1
78 {} {0.326494517408 0.83155926019 0.156722914785} Pt45 1.0 45 1
78 {} {0.0779010684469 0.0786102815544 0.158043809341} Pt46 1.0 46 1
78 {} {0.0778875181164 0.82869609335 0.157780832609} Pt47 1.0 47 1
78 {} {0.828546386255 0.0780066934328 0.158127821168} Pt48 1.0 48 1
78 {} {0.411679886914 0.410470568689 0.234134201144} Pt49 1.0 49 1
78 {} {0.41144606129 0.160863452297 0.237086048022} Pt50 1.0 50 1
78 {} {0.160049010973 0.410267812125 0.234908782173} Pt51 1.0 51 1
78 {} {0.661764749899 0.160937780674 0.236597738275} Pt52 1.0 52 1
78 {} {0.160858468098 0.661820375405 0.234758310797} Pt53 1.0 53 1
78 {} {0.910961232813 0.911404103028 0.237387998767} Pt54 1.0 54 1
78 {} {0.90940791445 0.662194355668 0.235492393615} Pt55 1.0 55 1
78 {} {0.661023201872 0.911694108745 0.237270236505} Pt56 1.0 56 1
78 {} {0.160973670832 0.161012469753 0.237144114917} Pt57 1.0 57 1
78 {} {0.911158001619 0.411375644504 0.236897221751} Pt58 1.0 58 1
78 {} {0.91144208887 0.161103855 0.237466588311} Pt59 1.0 59 1
78 {} {0.663128995742 0.411232916076 0.23500551313} Pt60 1.0 60 1
78 {} {0.410998026589 0.91284643561 0.237005679584} Pt61 1.0 61 1
78 {} {0.411091188464 0.665944125103 0.23318872493} Pt62 1.0 62 1
78 {} {0.161156653454 0.912414827601 0.237112827124} Pt63 1.0 63 1
78 {} {0.66135325209 0.662237398937 0.23700677297} Pt64 1.0 64 1
1 {} {0.534420040819 0.428322088726 0.324494745198} H1 1.0 65 1
1 {} {0.468468848759 0.569154413618 0.298525557879} H2 1.0 66 1
1 {} {0.246575861152 0.505941399871 0.329994038622} H3 1.0 67 1
1 {} {0.105999606333 0.644993455908 0.329115203025} H4 1.0 68 1
8 {} {0.443935552442 0.515288371932 0.32149193685} O1 1.0 69 1
8 {} {0.151077799829 0.548815395139 0.318536674709} O2 1.0 70 1
8 {} {0.596682855583 0.333707009015 0.378509773916} O3 1.0 71 1
8 {} {0.345278191626 0.454545421276 0.403107992541} O4 1.0 72 1
16 {} {0.474638739699 0.45598869933 0.398049845505} 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} {11.0868990909 11.0868990909 29.0524118182 90 90 60.0000018182} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868990909 0 0} {5.54344924077 9.60153643783 0} {0 0 29.0524118182}} {{0.0901965456528 0 0} {-0.0520749960963 0.104149997917 0} {0 0 0.03442055022}}
@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
@data
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