#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 {} {0.663974887223 0.665102378565 -0.000123128240675} Pt1 1.0 1 1
78 {} {0.414201524185 0.914876700699 -0.00022349949898} Pt2 1.0 2 1
78 {} {0.41417340362 0.665155503654 -0.000194063460047} Pt3 1.0 3 1
78 {} {0.16402407961 0.915180183926 -0.000394863618248} Pt4 1.0 4 1
78 {} {0.9141878398 0.414951523685 0.000206097205633} Pt5 1.0 5 1
78 {} {0.914069953635 0.165156218601 -0.000149770850578} Pt6 1.0 6 1
78 {} {0.664276528226 0.414895362376 -0.000265861097453} Pt7 1.0 7 1
78 {} {0.164123445731 0.165200036337 0.000284935107135} Pt8 1.0 8 1
78 {} {0.91385808866 0.915224375428 -0.000389243624253} Pt9 1.0 9 1
78 {} {0.913930910734 0.665023376636 -5.49597073138e-05} Pt10 1.0 10 1
78 {} {0.664100192435 0.914954457039 -0.000275462734175} Pt11 1.0 11 1
78 {} {0.163973581679 0.6651246515 -0.000235319456893} Pt12 1.0 12 1
78 {} {0.664320054475 0.16481498438 -0.000201744213785} Pt13 1.0 13 1
78 {} {0.414189086616 0.414836514367 -0.000235933122237} Pt14 1.0 14 1
78 {} {0.414112093439 0.164845435013 0.000131797830297} Pt15 1.0 15 1
78 {} {0.164027082849 0.414850706863 0.000191918887263} Pt16 1.0 16 1
78 {} {0.747657767626 0.748005989614 0.0788758499406} Pt17 1.0 17 1
78 {} {0.747814614939 0.49823671663 0.0789074290445} Pt18 1.0 18 1
78 {} {0.497757599177 0.748144211633 0.0789613879373} Pt19 1.0 19 1
78 {} {-0.00187998326824 0.497974035987 0.0794716668382} Pt20 1.0 20 1
78 {} {0.497569427157 -0.00191927995807 0.0789212605272} Pt21 1.0 21 1
78 {} {0.247562661426 0.248730508846 0.0797036717832} Pt22 1.0 22 1
78 {} {0.24783260937 -0.00157004680139 0.0788122277398} Pt23 1.0 23 1
78 {} {-0.00153197863631 0.248872765461 0.0794579421016} Pt24 1.0 24 1
78 {} {0.497795041194 0.498082499001 0.0785473352346} Pt25 1.0 25 1
78 {} {0.247603727893 0.748440522696 0.0785352026427} Pt26 1.0 26 1
78 {} {0.247548447134 0.498104037412 0.0788873239928} Pt27 1.0 27 1
78 {} {-0.00234761369104 0.747947717628 0.0786280696057} Pt28 1.0 28 1
78 {} {0.747928475515 0.248260479747 0.0788446603476} Pt29 1.0 29 1
78 {} {0.74746079803 -0.00155108268568 0.0787979760955} Pt30 1.0 30 1
78 {} {0.497050813855 0.248382180658 0.0788751338772} Pt31 1.0 31 1
78 {} {-0.00249039669441 -0.00110507499906 0.0785948610498} Pt32 1.0 32 1
78 {} {0.329930975785 0.331867882917 0.157115446539} Pt33 1.0 33 1
78 {} {0.0811499370978 0.581449481173 0.156919249892} Pt34 1.0 34 1
78 {} {0.0821252401386 0.332338216858 0.158398599542} Pt35 1.0 35 1
78 {} {0.830977547444 0.581201141043 0.156818997812} Pt36 1.0 36 1
78 {} {0.580988453337 0.081659053204 0.156612764485} Pt37 1.0 37 1
78 {} {0.581351545217 0.831341056591 0.156613319962} Pt38 1.0 38 1
78 {} {0.331100283029 0.0810426531516 0.156936312101} Pt39 1.0 39 1
78 {} {0.83111416231 0.831953313169 0.156254234765} Pt40 1.0 40 1
78 {} {0.581615006608 0.580792911123 0.156529990497} Pt41 1.0 41 1
78 {} {0.58179091622 0.330680565149 0.15603313183} Pt42 1.0 42 1
78 {} {0.33123561274 0.582205332214 0.15586902385} Pt43 1.0 43 1
78 {} {0.832121593123 0.330912372922 0.156599846059} Pt44 1.0 44 1
78 {} {0.330720313531 0.831956531665 0.156339037776} Pt45 1.0 45 1
78 {} {0.0810937354149 0.0821157519906 0.156668133164} Pt46 1.0 46 1
78 {} {0.0802632435737 0.83278734048 0.155816866962} Pt47 1.0 47 1
78 {} {0.831269672382 0.0817463610904 0.156623586156} Pt48 1.0 48 1
78 {} {0.414604895649 0.414532989798 0.233333161346} Pt49 1.0 49 1
78 {} {0.415269167171 0.16273731942 0.235835214146} Pt50 1.0 50 1
78 {} {0.161485013972 0.41568588906 0.238083847719} Pt51 1.0 51 1
78 {} {0.664982383029 0.163955296612 0.235991176903} Pt52 1.0 52 1
78 {} {0.163761425285 0.667840619094 0.23435944365} Pt53 1.0 53 1
78 {} {0.914216729221 0.915240975191 0.235683352022} Pt54 1.0 54 1
78 {} {0.911925016791 0.666920446021 0.235377459545} Pt55 1.0 55 1
78 {} {0.66442742167 0.914606204626 0.235823985085} Pt56 1.0 56 1
78 {} {0.164681424777 0.162996370295 0.236442332796} Pt57 1.0 57 1
78 {} {0.912427161375 0.414795951896 0.236326893159} Pt58 1.0 58 1
78 {} {0.914523166165 0.164362786372 0.23602508664} Pt59 1.0 59 1
78 {} {0.665260207723 0.41441071546 0.235584277686} Pt60 1.0 60 1
78 {} {0.414751697968 0.914178414861 0.235936334519} Pt61 1.0 61 1
78 {} {0.415135486868 0.665455366352 0.235571788521} Pt62 1.0 62 1
78 {} {0.16464774086 0.914846821494 0.235587287199} Pt63 1.0 63 1
78 {} {0.664127583648 0.664745039467 0.235981624873} Pt64 1.0 64 1
1 {} {0.514677388293 0.364697388519 0.317980398939} H1 1.0 65 1
1 {} {0.422072934035 0.526154770076 0.31413677447} H2 1.0 66 1
1 {} {0.251407186108 0.453678999127 0.321009736137} H3 1.0 67 1
1 {} {0.0912412229716 0.560120864425 0.318533715166} H4 1.0 68 1
8 {} {0.419423884572 0.441626471581 0.323861071724} O1 1.0 69 1
8 {} {0.159190285678 0.459640023135 0.317768443519} O2 1.0 70 1
8 {} {0.563972640494 0.448721526079 0.404793523828} O3 1.0 71 1
8 {} {0.305153736961 0.578266391405 0.415274016398} O4 1.0 72 1
16 {} {0.43507538416 0.446823217069 0.413438987263} 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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@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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