#MD System 2.0

@Title neb1_max1_image02

@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 {} {0.665630750796 0.66617566731 -0.000622008137306} Pt1 1.0 1 1
78 {} {0.415820777218 0.915986840974 -0.000651093590649} Pt2 1.0 2 1
78 {} {0.415797527561 0.666191783232 -0.000653080063095} Pt3 1.0 3 1
78 {} {0.165700396577 0.916180313046 -0.000817965620563} Pt4 1.0 4 1
78 {} {0.915735905469 0.416033731321 -0.000464386550657} Pt5 1.0 5 1
78 {} {0.915605313589 0.166090222164 -0.000727986150082} Pt6 1.0 6 1
78 {} {0.665823033914 0.41600670177 -0.000768388720345} Pt7 1.0 7 1
78 {} {0.165696609895 0.166147707984 -0.000450609478595} Pt8 1.0 8 1
78 {} {0.915553207247 0.916360367021 -0.000784296520845} Pt9 1.0 9 1
78 {} {0.915599031201 0.666218098314 -0.000567666297172} Pt10 1.0 10 1
78 {} {0.665742129339 0.916107582156 -0.000754800402561} Pt11 1.0 11 1
78 {} {0.165682086599 0.666227974494 -0.000640560723144} Pt12 1.0 12 1
78 {} {0.666000122933 0.165964503877 -0.000745369529745} Pt13 1.0 13 1
78 {} {0.41587273599 0.416016693884 -0.000626889740659} Pt14 1.0 14 1
78 {} {0.415855617923 0.165970539131 -0.000507099927192} Pt15 1.0 15 1
78 {} {0.165707631867 0.416043495333 -0.000551774848437} Pt16 1.0 16 1
78 {} {0.749249532507 0.749067027136 0.0787064388623} Pt17 1.0 17 1
78 {} {0.74931360068 0.499447194927 0.0786856008388} Pt18 1.0 18 1
78 {} {0.499261058264 0.749272162483 0.078866446021} Pt19 1.0 19 1
78 {} {-0.000105507467587 0.498898341466 0.0792758760793} Pt20 1.0 20 1
78 {} {0.499015726189 -0.000734473004521 0.0787102617118} Pt21 1.0 21 1
78 {} {0.248734870123 0.249955335461 0.0792760452604} Pt22 1.0 22 1
78 {} {0.249388896769 -0.00054514569133 0.0786339945377} Pt23 1.0 23 1
78 {} {-6.4699538269e-05 0.249974820056 0.0790848307063} Pt24 1.0 24 1
78 {} {0.499221115429 0.499474137078 0.0785274840754} Pt25 1.0 25 1
78 {} {0.249269412545 0.749450250504 0.0785484654151} Pt26 1.0 26 1
78 {} {0.248851834021 0.49905511822 0.0789308772836} Pt27 1.0 27 1
78 {} {-0.000503405254929 0.748619492945 0.0786782119469} Pt28 1.0 28 1
78 {} {0.749571502471 0.249147491019 0.078664864276} Pt29 1.0 29 1
78 {} {0.749176936722 -0.000432670655699 0.0786392884399} Pt30 1.0 30 1
78 {} {0.498377396574 0.249610527296 0.078741533254} Pt31 1.0 31 1
78 {} {-0.000926998353312 -0.000257877782225 0.0785323411918} Pt32 1.0 32 1
78 {} {0.331537080274 0.332602640342 0.156513852604} Pt33 1.0 33 1
78 {} {0.0830893240164 0.581902631231 0.156614858513} Pt34 1.0 34 1
78 {} {0.0836491831017 0.333158434657 0.15739692691} Pt35 1.0 35 1
78 {} {0.832679286021 0.582300448017 0.15623096803} Pt36 1.0 36 1
78 {} {0.582969864075 0.0825635065934 0.155982722303} Pt37 1.0 37 1
78 {} {0.583086948737 0.832355713993 0.15606403936} Pt38 1.0 38 1
78 {} {0.332904751338 0.081972285424 0.15621642218} Pt39 1.0 39 1
78 {} {0.832995357979 0.832592666515 0.15584269449} Pt40 1.0 40 1
78 {} {0.583119729391 0.58186161846 0.156096552651} Pt41 1.0 41 1
78 {} {0.583545007495 0.331644461916 0.155644473949} Pt42 1.0 42 1
78 {} {0.332851821814 0.582876679937 0.155747114274} Pt43 1.0 43 1
78 {} {0.833382725206 0.332012804165 0.156003667394} Pt44 1.0 44 1
78 {} {0.332565949095 0.83251620594 0.156013724367} Pt45 1.0 45 1
78 {} {0.0825859758859 0.0827463898181 0.15598074945} Pt46 1.0 46 1
78 {} {0.0821674736125 0.833042982712 0.155646274908} Pt47 1.0 47 1
78 {} {0.832918064005 0.0824371966812 0.156211630953} Pt48 1.0 48 1
78 {} {0.418278082127 0.414923671503 0.233153739915} Pt49 1.0 49 1
78 {} {0.417973509776 0.163160365474 0.234973665447} Pt50 1.0 50 1
78 {} {0.165842076773 0.41487504054 0.237177031846} Pt51 1.0 51 1
78 {} {0.66689861143 0.164864016602 0.235486509522} Pt52 1.0 52 1
78 {} {0.166399795827 0.667336979045 0.234458459093} Pt53 1.0 53 1
78 {} {0.916336609619 0.915559431496 0.235160748378} Pt54 1.0 54 1
78 {} {0.91450909052 0.666953178624 0.234952662191} Pt55 1.0 55 1
78 {} {0.666646624321 0.915050313424 0.235151009927} Pt56 1.0 56 1
78 {} {0.16675454816 0.163209262344 0.235254716061} Pt57 1.0 57 1
78 {} {0.914514702178 0.415331007439 0.235267574009} Pt58 1.0 58 1
78 {} {0.9163748163 0.164988576741 0.235294931035} Pt59 1.0 59 1
78 {} {0.666700712935 0.415095364603 0.235259006755} Pt60 1.0 60 1
78 {} {0.416812283792 0.914520779653 0.23521487079} Pt61 1.0 61 1
78 {} {0.416846071091 0.665268032182 0.235521064565} Pt62 1.0 62 1
78 {} {0.166607308109 0.915104401086 0.235044478661} Pt63 1.0 63 1
78 {} {0.666059293716 0.665319982916 0.235284830094} Pt64 1.0 64 1
1 {} {0.48994225241 0.355891296294 0.325776196412} H1 1.0 65 1
1 {} {0.405479970393 0.51808697258 0.315955694436} H2 1.0 66 1
1 {} {0.251510107884 0.438868752589 0.322071686947} H3 1.0 67 1
1 {} {0.0870660401451 0.529035374692 0.320194729587} H4 1.0 68 1
8 {} {0.397883408118 0.44035999613 0.330541846218} O1 1.0 69 1
8 {} {0.164452025858 0.434333661547 0.315038260717} O2 1.0 70 1
8 {} {0.542689464816 0.463048989958 0.405385610017} O3 1.0 71 1
8 {} {0.292496935896 0.590689836019 0.423867894492} O4 1.0 72 1
16 {} {0.415387121572 0.458133526486 0.415918900226} 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} {11.0868998788 11.0868998788 29.0524102424 90 90 60.0000002424} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868998788 0 0} {5.54344989877 9.60153696771 0} {0 0 29.0524102424}} {{0.0901965392429 0 0} {-0.052074995703 0.104149992169 0} {0 0 0.034420552087}}
@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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