#MD System 2.0

@Title neb1_max1_image05

@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 {} {0.663975581937 0.66510593471 -0.000105400500286} Pt1 1.0 1 1
78 {} {0.414200604666 0.91488421429 -0.000209708188846} Pt2 1.0 2 1
78 {} {0.414177222818 0.665161121701 -0.000167869301489} Pt3 1.0 3 1
78 {} {0.164026283561 0.915186054615 -0.000372011774936} Pt4 1.0 4 1
78 {} {0.914188798799 0.414958077122 0.000220417502059} Pt5 1.0 5 1
78 {} {0.914075973415 0.165163518964 -0.000128963286866} Pt6 1.0 6 1
78 {} {0.664277105753 0.414903999689 -0.000243450313937} Pt7 1.0 7 1
78 {} {0.164127441651 0.165205633987 0.000299970213412} Pt8 1.0 8 1
78 {} {0.913860909106 0.91522112051 -0.000369546781843} Pt9 1.0 9 1
78 {} {0.913937403994 0.66501930245 -3.77093409422e-05} Pt10 1.0 10 1
78 {} {0.664100912219 0.914959840048 -0.000255977389254} Pt11 1.0 11 1
78 {} {0.163970851471 0.665127726382 -0.000213316160274} Pt12 1.0 12 1
78 {} {0.664315122184 0.164819473191 -0.000179700912313} Pt13 1.0 13 1
78 {} {0.414186923627 0.414839521281 -0.000218664157518} Pt14 1.0 14 1
78 {} {0.41410521232 0.164854619264 0.000148486287322} Pt15 1.0 15 1
78 {} {0.164025663906 0.414855023033 0.00021255695377} Pt16 1.0 16 1
78 {} {0.747659779832 0.748010356667 0.0788514479037} Pt17 1.0 17 1
78 {} {0.747817623493 0.498227790653 0.0788900290509} Pt18 1.0 18 1
78 {} {0.497763085117 0.748137970258 0.0789429928731} Pt19 1.0 19 1
78 {} {-0.00189989040741 0.49798276766 0.0794368591021} Pt20 1.0 20 1
78 {} {0.497582648811 -0.00192144437805 0.0788977069316} Pt21 1.0 21 1
78 {} {0.247585862217 0.2487090084 0.0796763512179} Pt22 1.0 22 1
78 {} {0.247832162034 -0.00157526582789 0.0787911425642} Pt23 1.0 23 1
78 {} {-0.00154101668868 0.248856225784 0.079429623296} Pt24 1.0 24 1
78 {} {0.497797338901 0.498065367755 0.0785347128452} Pt25 1.0 25 1
78 {} {0.247600181831 0.748434393146 0.0785193318449} Pt26 1.0 26 1
78 {} {0.247573815242 0.49810640399 0.0788599660187} Pt27 1.0 27 1
78 {} {-0.00235721333271 0.747964247039 0.0786045485273} Pt28 1.0 28 1
78 {} {0.747920212128 0.24826750265 0.0788276794806} Pt29 1.0 29 1
78 {} {0.747459305329 -0.00156152971268 0.0787824706525} Pt30 1.0 30 1
78 {} {0.497070971859 0.248373476154 0.0788555964995} Pt31 1.0 31 1
78 {} {-0.00248424132224 -0.00111253548593 0.0785777701475} Pt32 1.0 32 1
78 {} {0.329953979769 0.331869752005 0.157134113068} Pt33 1.0 33 1
78 {} {0.0811618355302 0.58143421764 0.156928670269} Pt34 1.0 34 1
78 {} {0.0821287286503 0.33231848852 0.158397336962} Pt35 1.0 35 1
78 {} {0.830984684964 0.581193100332 0.156818787977} Pt36 1.0 36 1
78 {} {0.58099318683 0.0816422859219 0.156618364676} Pt37 1.0 37 1
78 {} {0.581360388521 0.831321185631 0.156618495691} Pt38 1.0 38 1
78 {} {0.331113441915 0.0810259545691 0.15693689744} Pt39 1.0 39 1
78 {} {0.831119653096 0.831944271574 0.156255898426} Pt40 1.0 40 1
78 {} {0.581624033712 0.580772725405 0.156542556267} Pt41 1.0 41 1
78 {} {0.581818326803 0.33065101787 0.156033605823} Pt42 1.0 42 1
78 {} {0.331246289407 0.582206849894 0.155868018893} Pt43 1.0 43 1
78 {} {0.832148255875 0.330891951857 0.15660179829} Pt44 1.0 44 1
78 {} {0.330725924373 0.831945023031 0.15634616922} Pt45 1.0 45 1
78 {} {0.0811103989017 0.0821112073014 0.156672953918} Pt46 1.0 46 1
78 {} {0.0802688482133 0.832791420231 0.155818448414} Pt47 1.0 47 1
78 {} {0.831281752658 0.0817351165272 0.15663046366} Pt48 1.0 48 1
78 {} {0.414610005895 0.41452472587 0.233360424858} Pt49 1.0 49 1
78 {} {0.4152927206 0.162701134042 0.235839635528} Pt50 1.0 50 1
78 {} {0.161461819353 0.415691479496 0.23808609809} Pt51 1.0 51 1
78 {} {0.665022630733 0.163901719847 0.235997036211} Pt52 1.0 52 1
78 {} {0.163766115402 0.667843243656 0.234350904616} Pt53 1.0 53 1
78 {} {0.914238291495 0.915221834973 0.235692864768} Pt54 1.0 54 1
78 {} {0.911939186924 0.666911650701 0.235377416264} Pt55 1.0 55 1
78 {} {0.664442285461 0.914580859882 0.235830416721} Pt56 1.0 56 1
78 {} {0.164703777225 0.162989035546 0.23644827724} Pt57 1.0 57 1
78 {} {0.912448345124 0.414781126157 0.236334952762} Pt58 1.0 58 1
78 {} {0.914564331996 0.164339097093 0.236033807525} Pt59 1.0 59 1
78 {} {0.665344402956 0.414372559178 0.23557990693} Pt60 1.0 60 1
78 {} {0.414770621727 0.91416700201 0.235947112107} Pt61 1.0 61 1
78 {} {0.415164823344 0.665490408886 0.235562548327} Pt62 1.0 62 1
78 {} {0.164664558142 0.914846279189 0.235597113704} Pt63 1.0 63 1
78 {} {0.664160085441 0.664720161124 0.23599247989} Pt64 1.0 64 1
1 {} {0.514520651985 0.36486464383 0.318052510903} H1 1.0 65 1
1 {} {0.422075694776 0.52608243307 0.314142989478} H2 1.0 66 1
1 {} {0.251334886393 0.453739279437 0.320989790624} H3 1.0 67 1
1 {} {0.0912117211686 0.560237350668 0.318546714171} H4 1.0 68 1
8 {} {0.419330940306 0.441705447496 0.323826032346} O1 1.0 69 1
8 {} {0.159169671606 0.459833812687 0.317839288519} O2 1.0 70 1
8 {} {0.563900049498 0.448524883058 0.404647899014} O3 1.0 71 1
8 {} {0.304899848449 0.57826806323 0.415256111628} O4 1.0 72 1
16 {} {0.435154355538 0.446896697088 0.413369120609} 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} {11.086899697 11.086899697 29.0524106061 90 90 60.0000006061} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.086899697 0 0} {5.54344974693 9.60153684545 0} {0 0 29.0524106061}} {{0.0901965407219 0 0} {-0.0520749957936 0.104149993495 0} {0 0 0.034420551656}}
@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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