#MD System 2.0

@Title neb1_max1_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 {} {0.66506340661 0.665805969154 -0.000482148396249} Pt1 1.0 1 1
78 {} {0.41527747234 0.915593048249 -0.000527447488998} Pt2 1.0 2 1
78 {} {0.415241629931 0.665832393528 -0.000537299258993} Pt3 1.0 3 1
78 {} {0.165127644177 0.915833503031 -0.000711725745212} Pt4 1.0 4 1
78 {} {0.915206632527 0.415659822368 -0.000254724722848} Pt5 1.0 5 1
78 {} {0.915068989848 0.165768289872 -0.000566064015412} Pt6 1.0 6 1
78 {} {0.665297396548 0.415612672499 -0.000636260944203} Pt7 1.0 7 1
78 {} {0.165155683123 0.165819148233 -0.000220074785763} Pt8 1.0 8 1
78 {} {0.914969165817 0.915978809601 -0.000680867536285} Pt9 1.0 9 1
78 {} {0.915024443485 0.66581490092 -0.000417186324916} Pt10 1.0 10 1
78 {} {0.665180305176 0.915710538343 -0.000624594851294} Pt11 1.0 11 1
78 {} {0.165106838248 0.665845300706 -0.000535259323435} Pt12 1.0 12 1
78 {} {0.665433248851 0.165572061757 -0.000596876346143} Pt13 1.0 13 1
78 {} {0.415302105985 0.415610596479 -0.000516164940052} Pt14 1.0 14 1
78 {} {0.415269146934 0.165576943583 -0.0003159828738} Pt15 1.0 15 1
78 {} {0.165136244352 0.415632594937 -0.000334017375634} Pt16 1.0 16 1
78 {} {0.748709145579 0.748695303004 0.0787900932665} Pt17 1.0 17 1
78 {} {0.748803459336 0.49904396366 0.0787767659803} Pt18 1.0 18 1
78 {} {0.498741584834 0.748893029168 0.0789214910252} Pt19 1.0 19 1
78 {} {-0.000679787027248 0.498565043578 0.0793898365479} Pt20 1.0 20 1
78 {} {0.498500214451 -0.00113541246731 0.0788083034036} Pt21 1.0 21 1
78 {} {0.248286504874 0.249567014354 0.0794518717782} Pt22 1.0 22 1
78 {} {0.248863206373 -0.000886899153525 0.0787169906621} Pt23 1.0 23 1
78 {} {-0.000546750406599 0.249628598688 0.0792497685397} Pt24 1.0 24 1
78 {} {0.498731417296 0.499028072874 0.0785447999174} Pt25 1.0 25 1
78 {} {0.248702729894 0.749118700153 0.0785627947562} Pt26 1.0 26 1
78 {} {0.248370564715 0.498729032388 0.0789473748377} Pt27 1.0 27 1
78 {} {-0.00111680312171 0.748368277222 0.0786851363734} Pt28 1.0 28 1
78 {} {0.749023646352 0.248841577457 0.0787499580242} Pt29 1.0 29 1
78 {} {0.748592446174 -0.000795245032516 0.0787081423065} Pt30 1.0 30 1
78 {} {0.49788943262 0.249199923489 0.0788059018239} Pt31 1.0 31 1
78 {} {-0.00146003438437 -0.000533981283822 0.0785687488091} Pt32 1.0 32 1
78 {} {0.330915200002 0.332309332668 0.156689735143} Pt33 1.0 33 1
78 {} {0.0824044945636 0.581791168749 0.15671398002} Pt34 1.0 34 1
78 {} {0.083135887168 0.332928840194 0.157776865445} Pt35 1.0 35 1
78 {} {0.832082956088 0.581941929827 0.156446261105} Pt36 1.0 36 1
78 {} {0.582293065155 0.0822799172642 0.15619817389} Pt37 1.0 37 1
78 {} {0.582490472763 0.832034828293 0.156254976546} Pt38 1.0 38 1
78 {} {0.332276335053 0.0816669386402 0.156474376633} Pt39 1.0 39 1
78 {} {0.832343991281 0.832390195582 0.155989360141} Pt40 1.0 40 1
78 {} {0.582600445107 0.581517093763 0.156238817018} Pt41 1.0 41 1
78 {} {0.582926590843 0.33134946593 0.155782269023} Pt42 1.0 42 1
78 {} {0.332277217327 0.582670578545 0.155798064616} Pt43 1.0 43 1
78 {} {0.832905890742 0.331676192914 0.156220923921} Pt44 1.0 44 1
78 {} {0.331937615321 0.832327775949 0.156133610916} Pt45 1.0 45 1
78 {} {0.0820523157494 0.0825399170856 0.156216185849} Pt46 1.0 46 1
78 {} {0.0815042820511 0.832951908246 0.155712331356} Pt47 1.0 47 1
78 {} {0.832337523233 0.0822133518753 0.156357064842} Pt48 1.0 48 1
78 {} {0.417134375154 0.414753679247 0.233067470966} Pt49 1.0 49 1
78 {} {0.417017786084 0.163095340342 0.235255150784} Pt50 1.0 50 1
78 {} {0.164422672159 0.41511993427 0.237538033248} Pt51 1.0 51 1
78 {} {0.666160553201 0.164657793332 0.235663415454} Pt52 1.0 52 1
78 {} {0.165516728144 0.66747013281 0.234436442823} Pt53 1.0 53 1
78 {} {0.915583264042 0.915482055552 0.23532184098} Pt54 1.0 54 1
78 {} {0.913611255261 0.666962971732 0.2350989689} Pt55 1.0 55 1
78 {} {0.665870742097 0.914933436596 0.235368457449} Pt56 1.0 56 1
78 {} {0.166020055887 0.163143435684 0.235653888907} Pt57 1.0 57 1
78 {} {0.913766093354 0.415163138616 0.23561515142} Pt58 1.0 58 1
78 {} {0.915681332659 0.164808800614 0.23552985332} Pt59 1.0 59 1
78 {} {0.666025152262 0.414917542466 0.235403378626} Pt60 1.0 60 1
78 {} {0.416083373909 0.91441307236 0.235443276426} Pt61 1.0 61 1
78 {} {0.416212489796 0.665199009963 0.235585122873} Pt62 1.0 62 1
78 {} {0.165919872974 0.915010720613 0.23521228948} Pt63 1.0 63 1
78 {} {0.665353777514 0.665153035023 0.235504512699} Pt64 1.0 64 1
1 {} {0.498287287019 0.358753253706 0.322938723325} H1 1.0 65 1
1 {} {0.411060334072 0.520721019748 0.315481749069} H2 1.0 66 1
1 {} {0.251762456645 0.443670573104 0.321668464939} H3 1.0 67 1
1 {} {0.0884366607311 0.53960553873 0.319623397879} H4 1.0 68 1
8 {} {0.405680281867 0.440858131135 0.328748409556} O1 1.0 69 1
8 {} {0.162637775391 0.442647418008 0.315811188122} O2 1.0 70 1
8 {} {0.549359439133 0.458329991688 0.40558378709} O3 1.0 71 1
8 {} {0.297178364169 0.586317557675 0.421033761653} O4 1.0 72 1
16 {} {0.422626448917 0.454548802815 0.41447036273} 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} {11.0868998182 11.0868998182 29.0524103636 90 90 60.0000003637} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868998182 0 0} {5.54344984816 9.60153692696 0} {0 0 29.0524103636}} {{0.0901965397359 0 0} {-0.0520749957332 0.104149992611 0} {0 0 0.0344205519434}}
@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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