#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 {} {0.660951395761 0.663121260026 0.000620396835441} Pt1 1.0 1 1
78 {} {0.411157836221 0.913053142008 0.000459152861492} Pt2 1.0 2 1
78 {} {0.411107664345 0.663142504045 0.000517813988434} Pt3 1.0 3 1
78 {} {0.1608737696 0.913181494719 0.000684577849483} Pt4 1.0 4 1
78 {} {0.911029161458 0.412926944009 0.000672561500746} Pt5 1.0 5 1
78 {} {0.911316513011 0.162760923697 0.000963400054583} Pt6 1.0 6 1
78 {} {0.661232515284 0.412896029136 0.000648670974667} Pt7 1.0 7 1
78 {} {0.16121068608 0.163167896542 0.000804000526103} Pt8 1.0 8 1
78 {} {0.910926501799 0.913059577742 0.000827484332113} Pt9 1.0 9 1
78 {} {0.910678526866 0.663181802896 0.000493418241093} Pt10 1.0 10 1
78 {} {0.660990220811 0.912907312773 0.000687565189038} Pt11 1.0 11 1
78 {} {0.160856437554 0.663128426067 0.000383622787379} Pt12 1.0 12 1
78 {} {0.661207188315 0.162633693664 0.000831948526538} Pt13 1.0 13 1
78 {} {0.411265997805 0.412774742598 0.000538245465799} Pt14 1.0 14 1
78 {} {0.411146650085 0.162863518928 0.000957641220026} Pt15 1.0 15 1
78 {} {0.161115073416 0.412810423958 0.000645629392672} Pt16 1.0 16 1
78 {} {0.74457792025 0.745958043321 0.0797622272414} Pt17 1.0 17 1
78 {} {0.745037408162 0.495728689234 0.0796064451033} Pt18 1.0 18 1
78 {} {0.494688099693 0.746320623921 0.0795375156601} Pt19 1.0 19 1
78 {} {-0.00530092782196 0.495955362046 0.079506594264} Pt20 1.0 20 1
78 {} {0.494809650804 -0.00412140370592 0.0799166154269} Pt21 1.0 21 1
78 {} {0.245197156942 0.24646575858 0.0801771486729} Pt22 1.0 22 1
78 {} {0.244719235869 -0.0033129867421 0.079548704615} Pt23 1.0 23 1
78 {} {-0.0046051955063 0.246003239052 0.079952372251} Pt24 1.0 24 1
78 {} {0.494910819561 0.49583358759 0.0793111973044} Pt25 1.0 25 1
78 {} {0.244451390464 0.746146618481 0.0792863715434} Pt26 1.0 26 1
78 {} {0.244790177696 0.495802847453 0.0793375357612} Pt27 1.0 27 1
78 {} {-0.00544570037675 0.745848424769 0.0795099933467} Pt28 1.0 28 1
78 {} {0.745031021638 0.245590759159 0.0797431569892} Pt29 1.0 29 1
78 {} {0.744494362263 -0.00405923815738 0.0799742201445} Pt30 1.0 30 1
78 {} {0.494677651916 0.245988078944 0.0799049812541} Pt31 1.0 31 1
78 {} {-0.0051935884803 -0.00414650663816 0.0800626231832} Pt32 1.0 32 1
78 {} {0.328630875646 0.329272306532 0.157839159975} Pt33 1.0 33 1
78 {} {0.0779351894272 0.578850992905 0.156717000669} Pt34 1.0 34 1
78 {} {0.0786241729936 0.328966917768 0.157804273031} Pt35 1.0 35 1
78 {} {0.828182548159 0.578489419172 0.15729030344} Pt36 1.0 36 1
78 {} {0.578043295909 0.0790393246923 0.157863252017} Pt37 1.0 37 1
78 {} {0.57805735637 0.829196186033 0.157625457395} Pt38 1.0 38 1
78 {} {0.328033390877 0.0795315017714 0.157789912286} Pt39 1.0 39 1
78 {} {0.827891392316 0.829648689648 0.15741845791} Pt40 1.0 40 1
78 {} {0.579014746497 0.578908881195 0.156830542244} Pt41 1.0 41 1
78 {} {0.579190839217 0.328530976398 0.157016729852} Pt42 1.0 42 1
78 {} {0.328512406894 0.579390858846 0.156353800642} Pt43 1.0 43 1
78 {} {0.829689559957 0.327755239089 0.157291296469} Pt44 1.0 44 1
78 {} {0.326982525536 0.831296671817 0.156670191694} Pt45 1.0 45 1
78 {} {0.0782113702255 0.0794253509193 0.157815712825} Pt46 1.0 46 1
78 {} {0.077882934539 0.829656321786 0.157288198941} Pt47 1.0 47 1
78 {} {0.828434143187 0.078954411167 0.1578284532} Pt48 1.0 48 1
78 {} {0.41171474482 0.411956841198 0.235289442133} Pt49 1.0 49 1
78 {} {0.411654172841 0.161168823641 0.237167391232} Pt50 1.0 50 1
78 {} {0.159412798082 0.412774896855 0.236345999007} Pt51 1.0 51 1
78 {} {0.662033793642 0.161666019392 0.236796898846} Pt52 1.0 52 1
78 {} {0.16093201988 0.663987212293 0.23459934069} Pt53 1.0 53 1
78 {} {0.911126668354 0.912481104797 0.237048161424} Pt54 1.0 54 1
78 {} {0.909701128619 0.663280613597 0.235622215187} Pt55 1.0 55 1
78 {} {0.661325177894 0.912394894454 0.237036644243} Pt56 1.0 56 1
78 {} {0.161369917176 0.161811501339 0.237169050618} Pt57 1.0 57 1
78 {} {0.911207243592 0.412091888428 0.236773565817} Pt58 1.0 58 1
78 {} {0.911746819434 0.161827660089 0.237163433626} Pt59 1.0 59 1
78 {} {0.663905995067 0.411926935809 0.235388772332} Pt60 1.0 60 1
78 {} {0.411373775098 0.913064249138 0.236808021797} Pt61 1.0 61 1
78 {} {0.412030327448 0.665643407598 0.23433357721} Pt62 1.0 62 1
78 {} {0.161483777444 0.913002334293 0.236775852595} Pt63 1.0 63 1
78 {} {0.661680941812 0.662628117142 0.236719622892} Pt64 1.0 64 1
1 {} {0.539985504616 0.404488987863 0.319535177693} H1 1.0 65 1
1 {} {0.451725901959 0.557470106623 0.303053218876} H2 1.0 66 1
1 {} {0.250607809309 0.502569406843 0.326597378193} H3 1.0 67 1
1 {} {0.104724376228 0.633862909801 0.325252528062} H4 1.0 68 1
8 {} {0.443313090238 0.483773030792 0.316660092032} O1 1.0 69 1
8 {} {0.152400898259 0.533052445417 0.32195702578} O2 1.0 70 1
8 {} {0.595875494536 0.385676322412 0.382407265745} O3 1.0 71 1
8 {} {0.332873807677 0.516546071177 0.398369285041} O4 1.0 72 1
16 {} {0.474735570531 0.406648013517 0.407594860963} 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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@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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