#MD System 2.0

@Title neb1_max1_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 {} {0.666259728204 0.666535889799 -0.000540718505271} Pt1 1.0 1 1
78 {} {0.416379749895 0.916415186805 -0.000554320672707} Pt2 1.0 2 1
78 {} {0.416372600971 0.666541956485 -0.000547884486093} Pt3 1.0 3 1
78 {} {0.166313903672 0.916523351562 -0.000661878144125} Pt4 1.0 4 1
78 {} {0.916311390785 0.41643376169 -0.000472070476224} Pt5 1.0 5 1
78 {} {0.916222675781 0.166440870681 -0.000631304669728} Pt6 1.0 6 1
78 {} {0.666372823415 0.41643062421 -0.000641075961958} Pt7 1.0 7 1
78 {} {0.166291151592 0.166489482391 -0.000473544614113} Pt8 1.0 8 1
78 {} {0.916214074263 0.916677881047 -0.000638050115495} Pt9 1.0 9 1
78 {} {0.916239429577 0.666589987078 -0.000509755378449} Pt10 1.0 10 1
78 {} {0.666337939075 0.91650171534 -0.000631641991696} Pt11 1.0 11 1
78 {} {0.166299364308 0.666585181613 -0.000533442534965} Pt12 1.0 12 1
78 {} {0.666529896476 0.166392954859 -0.000635297889777} Pt13 1.0 13 1
78 {} {0.416438634963 0.41644204193 -0.000530179816313} Pt14 1.0 14 1
78 {} {0.416436823848 0.166399787735 -0.000489547286886} Pt15 1.0 15 1
78 {} {0.166317310051 0.416465450851 -0.000536748297473} Pt16 1.0 16 1
78 {} {0.749782582909 0.749547280493 0.078442961839} Pt17 1.0 17 1
78 {} {0.749811205716 0.499844036409 0.0784245572743} Pt18 1.0 18 1
78 {} {0.499780875984 0.749700394059 0.0785767881638} Pt19 1.0 19 1
78 {} {0.000275070450633 0.499400209561 0.0788379341883} Pt20 1.0 20 1
78 {} {0.499601172335 -0.000290111009395 0.0784361256443} Pt21 1.0 21 1
78 {} {0.249359481485 0.250208388575 0.0788047213517} Pt22 1.0 22 1
78 {} {0.249874005559 -0.000188243574117 0.0783899030569} Pt23 1.0 23 1
78 {} {0.000248821401319 0.25019362876 0.0786682746113} Pt24 1.0 24 1
78 {} {0.499730490391 0.499884910504 0.0783533764293} Pt25 1.0 25 1
78 {} {0.249818713286 0.749794863059 0.0783704174319} Pt26 1.0 26 1
78 {} {0.24945960705 0.499507687896 0.0786474315009} Pt27 1.0 27 1
78 {} {9.55326683106e-06 0.749141548167 0.0784699312887} Pt28 1.0 28 1
78 {} {0.750021037387 0.249562856005 0.0784110702879} Pt29 1.0 29 1
78 {} {0.74975950891 -9.67471246499e-05 0.0784039991034} Pt30 1.0 30 1
78 {} {0.499114987453 0.24997217403 0.078481241898} Pt31 1.0 31 1
78 {} {-0.00035497821934 -1.85722034541e-05 0.078345350735} Pt32 1.0 32 1
78 {} {0.332221908218 0.332926219951 0.156295522727} Pt33 1.0 33 1
78 {} {0.0838087115305 0.581995295115 0.156471064223} Pt34 1.0 34 1
78 {} {0.0841693838271 0.333368856341 0.156930257586} Pt35 1.0 35 1
78 {} {0.833296115063 0.582680546227 0.155944647687} Pt36 1.0 36 1
78 {} {0.583685307781 0.0828335317446 0.155706303927} Pt37 1.0 37 1
78 {} {0.58369638991 0.832666220049 0.155819592788} Pt38 1.0 38 1
78 {} {0.333566468599 0.0822685790485 0.155885232121} Pt39 1.0 39 1
78 {} {0.833673285837 0.832796460005 0.155637041994} Pt40 1.0 40 1
78 {} {0.583638749517 0.582257255774 0.155906787275} Pt41 1.0 41 1
78 {} {0.584177836776 0.331965454577 0.155448796931} Pt42 1.0 42 1
78 {} {0.333464164254 0.583096784739 0.155636011395} Pt43 1.0 43 1
78 {} {0.833896932301 0.33235936324 0.155714001669} Pt44 1.0 44 1
78 {} {0.333246779681 0.832703504424 0.155835605053} Pt45 1.0 45 1
78 {} {0.0831563307422 0.0829507858161 0.155685926894} Pt46 1.0 46 1
78 {} {0.0828764269974 0.833141463007 0.155520113473} Pt47 1.0 47 1
78 {} {0.833530795207 0.0826587073047 0.156010719745} Pt48 1.0 48 1
78 {} {0.419350687804 0.415105724608 0.233338925413} Pt49 1.0 49 1
78 {} {0.419028204257 0.163130769387 0.234681160442} Pt50 1.0 50 1
78 {} {0.167199100322 0.414708194766 0.236878709388} Pt51 1.0 51 1
78 {} {0.667718550848 0.16501341877 0.235301885176} Pt52 1.0 52 1
78 {} {0.16726632033 0.667321223068 0.234469135384} Pt53 1.0 53 1
78 {} {0.917127986103 0.915610065397 0.235020149455} Pt54 1.0 54 1
78 {} {0.915400548044 0.66697833696 0.234807013021} Pt55 1.0 55 1
78 {} {0.667465904913 0.915171616161 0.234952209608} Pt56 1.0 56 1
78 {} {0.167523429263 0.163221230251 0.234836450214} Pt57 1.0 57 1
78 {} {0.915246781469 0.41552044354 0.234919444437} Pt58 1.0 58 1
78 {} {0.917123645757 0.165189366134 0.235066876084} Pt59 1.0 59 1
78 {} {0.667511150632 0.415268410952 0.235104295955} Pt60 1.0 60 1
78 {} {0.417592773213 0.914630076502 0.235003105841} Pt61 1.0 61 1
78 {} {0.417541576637 0.665455072013 0.235415808851} Pt62 1.0 62 1
78 {} {0.167316665908 0.915213975301 0.234898606788} Pt63 1.0 63 1
78 {} {0.666802989802 0.665496661412 0.235083598937} Pt64 1.0 64 1
1 {} {0.480910437293 0.353297918885 0.32890598385} H1 1.0 65 1
1 {} {0.399681204362 0.514055368551 0.316859428033} H2 1.0 66 1
1 {} {0.251145423186 0.433956679045 0.322667799354} H3 1.0 67 1
1 {} {0.0861422537009 0.517501672499 0.320686488014} H4 1.0 68 1
8 {} {0.391194334957 0.440016937222 0.333517470556} O1 1.0 69 1
8 {} {0.167036210402 0.426134458633 0.314299723434} O2 1.0 70 1
8 {} {0.535727177883 0.466497330236 0.404716489606} O3 1.0 71 1
8 {} {0.286646556671 0.595050666084 0.427452477244} O4 1.0 72 1
16 {} {0.40672905823 0.464074331826 0.415413891221} 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} {11.0868999394 11.0868999394 29.0524101212 90 90 60.0000001212} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868999394 0 0} {5.54344994939 9.60153700846 0} {0 0 29.0524101212}} {{0.0901965387499 0 0} {-0.0520749956728 0.104149991727 0} {0 0 0.0344205522305}}
@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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