#MD System 2.0

@Title neb1_max2_image01

@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 {} {0.660958092656 0.663168965803 0.000638100217971} Pt1 1.0 1 1
78 {} {0.411160669476 0.913096799646 0.000437637505723} Pt2 1.0 2 1
78 {} {0.411167654156 0.663195354427 0.000575168937025} Pt3 1.0 3 1
78 {} {0.160898510797 0.913246280169 0.000679695291447} Pt4 1.0 4 1
78 {} {0.911026507513 0.412986812211 0.000715277169058} Pt5 1.0 5 1
78 {} {0.91137432615 0.162809865623 0.000976266158692} Pt6 1.0 6 1
78 {} {0.661272605208 0.412947935211 0.000691879894157} Pt7 1.0 7 1
78 {} {0.161294556177 0.163167585195 0.000827453177363} Pt8 1.0 8 1
78 {} {0.910909636043 0.913093412593 0.000792050335074} Pt9 1.0 9 1
78 {} {0.910697253335 0.663187721935 0.000495919703952} Pt10 1.0 10 1
78 {} {0.661011052022 0.912943746775 0.000655677824798} Pt11 1.0 11 1
78 {} {0.160850751016 0.663181456924 0.000381406336047} Pt12 1.0 12 1
78 {} {0.661250351934 0.162619018045 0.00083670959566} Pt13 1.0 13 1
78 {} {0.411323564568 0.412783256724 0.00054553282162} Pt14 1.0 14 1
78 {} {0.411163426835 0.16290072382 0.000975956532239} Pt15 1.0 15 1
78 {} {0.161149638732 0.412810455677 0.000722846739554} Pt16 1.0 16 1
78 {} {0.744594489483 0.746016560447 0.0797492459909} Pt17 1.0 17 1
78 {} {0.745108512297 0.495776726195 0.0796422273799} Pt18 1.0 18 1
78 {} {0.494782236193 0.746327117948 0.079547992918} Pt19 1.0 19 1
78 {} {-0.00531265226148 0.495978680809 0.0795076968968} Pt20 1.0 20 1
78 {} {0.494894484985 -0.00411104049711 0.0798880035161} Pt21 1.0 21 1
78 {} {0.245335510025 0.246468561761 0.0802709060614} Pt22 1.0 22 1
78 {} {0.244784916716 -0.00323772582158 0.0795277816697} Pt23 1.0 23 1
78 {} {-0.00446215585353 0.246034162522 0.0799582416437} Pt24 1.0 24 1
78 {} {0.495055985075 0.49575719615 0.0793198282327} Pt25 1.0 25 1
78 {} {0.244449776075 0.746191478657 0.0792053283725} Pt26 1.0 26 1
78 {} {0.244919986044 0.495752043102 0.0793052194327} Pt27 1.0 27 1
78 {} {-0.00547968480961 0.74590856367 0.0794461543889} Pt28 1.0 28 1
78 {} {0.745084355677 0.245607238936 0.0797274389853} Pt29 1.0 29 1
78 {} {0.744470241955 -0.00401786893646 0.0799675737803} Pt30 1.0 30 1
78 {} {0.494706786345 0.246026379983 0.0799333054175} Pt31 1.0 31 1
78 {} {-0.00524669708682 -0.00396003491254 0.080007201876} Pt32 1.0 32 1
78 {} {0.328728847569 0.329451661568 0.158016809419} Pt33 1.0 33 1
78 {} {0.0778568126766 0.57892797977 0.156687314475} Pt34 1.0 34 1
78 {} {0.0786481810962 0.328997128981 0.157853838698} Pt35 1.0 35 1
78 {} {0.828277179214 0.578497717319 0.157352896783} Pt36 1.0 36 1
78 {} {0.578017850125 0.0790044443772 0.157898689159} Pt37 1.0 37 1
78 {} {0.578113751493 0.829169874234 0.157687022262} Pt38 1.0 38 1
78 {} {0.328090172906 0.0796210825523 0.157843952686} Pt39 1.0 39 1
78 {} {0.827890194287 0.829797854378 0.157406674773} Pt40 1.0 40 1
78 {} {0.579153725267 0.578958857068 0.156871710887} Pt41 1.0 41 1
78 {} {0.579579170719 0.328361963894 0.156948642883} Pt42 1.0 42 1
78 {} {0.328452011309 0.579785587689 0.156216641816} Pt43 1.0 43 1
78 {} {0.830090264875 0.327572152242 0.157292146273} Pt44 1.0 44 1
78 {} {0.326858707775 0.831600616775 0.156640197259} Pt45 1.0 45 1
78 {} {0.0782554848558 0.079635330321 0.15787210754} Pt46 1.0 46 1
78 {} {0.0777375256849 0.83010075771 0.157176287885} Pt47 1.0 47 1
78 {} {0.828517586986 0.0790267157915 0.157852469465} Pt48 1.0 48 1
78 {} {0.411530221781 0.411721271827 0.234839014201} Pt49 1.0 49 1
78 {} {0.411603372028 0.161074010575 0.237238220107} Pt50 1.0 50 1
78 {} {0.158877474869 0.412996834272 0.23642376447} Pt51 1.0 51 1
78 {} {0.662160389847 0.161460402957 0.236709061901} Pt52 1.0 52 1
78 {} {0.160646454048 0.664543758508 0.23442686318} Pt53 1.0 53 1
78 {} {0.911070741548 0.912671318185 0.237061461979} Pt54 1.0 54 1
78 {} {0.909701178378 0.663475291228 0.235619987826} Pt55 1.0 55 1
78 {} {0.661409272254 0.912422872551 0.237091280461} Pt56 1.0 56 1
78 {} {0.161363276225 0.161991256631 0.237282894313} Pt57 1.0 57 1
78 {} {0.911343522561 0.412150453078 0.236889866575} Pt58 1.0 58 1
78 {} {0.91189798811 0.161840166044 0.237245045268} Pt59 1.0 59 1
78 {} {0.664593230084 0.412006486066 0.235209471048} Pt60 1.0 60 1
78 {} {0.411406653781 0.913401535912 0.236915465216} Pt61 1.0 61 1
78 {} {0.412083407218 0.666551183979 0.234090173957} Pt62 1.0 62 1
78 {} {0.161391395794 0.913377924424 0.236833055578} Pt63 1.0 63 1
78 {} {0.661817520283 0.662784909895 0.23686303426} Pt64 1.0 64 1
1 {} {0.548041054547 0.393964863585 0.320105199612} H1 1.0 65 1
1 {} {0.448159971513 0.558853817952 0.303905264717} H2 1.0 66 1
1 {} {0.251306207675 0.499369683146 0.325849383618} H3 1.0 67 1
1 {} {0.104508978395 0.631277972911 0.324194160919} H4 1.0 68 1
8 {} {0.443419192345 0.482992667099 0.317628046504} O1 1.0 69 1
8 {} {0.153549143096 0.531203208516 0.322641727539} O2 1.0 70 1
8 {} {0.592622885344 0.39048612128 0.382320356572} O3 1.0 71 1
8 {} {0.331659415638 0.51995815344 0.40072892538} O4 1.0 72 1
16 {} {0.470539038587 0.410576111859 0.404100540842} 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} {11.0868991818 11.0868991818 29.0524116363 90 90 60.0000016363} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868991818 0 0} {5.54344931669 9.60153649895 0} {0 0 29.0524116363}} {{0.0901965449133 0 0} {-0.0520749960511 0.104149997254 0} {0 0 0.0344205504355}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
@data
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@end
@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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