#MD System 2.0

@Title neb0_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 {} {0.661419791269 0.663151934525 0.0014465267044} Pt1 1.0 1 1
78 {} {0.41143194073 0.913131389673 0.00143439409497} Pt2 1.0 2 1
78 {} {0.411442298149 0.663139226384 0.00145438632438} Pt3 1.0 3 1
78 {} {0.161430309983 0.913156631914 0.00143278093705} Pt4 1.0 4 1
78 {} {0.911427280853 0.413119141452 0.00144908066078} Pt5 1.0 5 1
78 {} {0.911428766639 0.163137770878 0.00143771350914} Pt6 1.0 6 1
78 {} {0.661442705372 0.413135390076 0.00143448551633} Pt7 1.0 7 1
78 {} {0.161412070683 0.163133115692 0.00144017948837} Pt8 1.0 8 1
78 {} {0.911418972562 0.913159787872 0.00145161428763} Pt9 1.0 9 1
78 {} {0.91141327294 0.66314869617 0.00144512025662} Pt10 1.0 10 1
78 {} {0.661417716216 0.913135141159 0.00144488234902} Pt11 1.0 11 1
78 {} {0.16142657213 0.6631400833 0.00144784504881} Pt12 1.0 12 1
78 {} {0.661452933946 0.163119363648 0.00143902266039} Pt13 1.0 13 1
78 {} {0.411449217254 0.413131665591 0.00145361738978} Pt14 1.0 14 1
78 {} {0.411441619651 0.163128960517 0.00145136925413} Pt15 1.0 15 1
78 {} {0.161429265128 0.413131222161 0.00144479121514} Pt16 1.0 16 1
78 {} {0.744786888101 0.746419054139 0.0796583176704} Pt17 1.0 17 1
78 {} {0.744782182359 0.496443286796 0.0796496969187} Pt18 1.0 18 1
78 {} {0.49477358999 0.746454185216 0.0796812034797} Pt19 1.0 19 1
78 {} {-0.00512540650596 0.496462283852 0.0797049034087} Pt20 1.0 20 1
78 {} {0.494756934819 -0.00356324913116 0.0796624428659} Pt21 1.0 21 1
78 {} {0.24476349779 0.246529904646 0.0796925144039} Pt22 1.0 22 1
78 {} {0.244804519972 -0.00355550043145 0.0796365630801} Pt23 1.0 23 1
78 {} {-0.00516192183367 0.246541927843 0.0796970920264} Pt24 1.0 24 1
78 {} {0.494700246961 0.496477707569 0.0796778370904} Pt25 1.0 25 1
78 {} {0.244767687741 0.746397632038 0.0796839054647} Pt26 1.0 26 1
78 {} {0.244707258518 0.496461856211 0.0797303508727} Pt27 1.0 27 1
78 {} {-0.00513475916718 0.746300973798 0.0796930944502} Pt28 1.0 28 1
78 {} {0.74475735303 0.246460547808 0.0796509709742} Pt29 1.0 29 1
78 {} {0.744782635351 -0.00356312761327 0.079660512374} Pt30 1.0 30 1
78 {} {0.494655001823 0.246506344887 0.0796867178955} Pt31 1.0 31 1
78 {} {-0.00517339887269 -0.00366682900455 0.0796784427601} Pt32 1.0 32 1
78 {} {0.328174773915 0.32941101609 0.157686272282} Pt33 1.0 33 1
78 {} {0.0787713846936 0.578997514709 0.157776110916} Pt34 1.0 34 1
78 {} {0.0787950219703 0.329430073026 0.157616299096} Pt35 1.0 35 1
78 {} {0.82838628697 0.578906164725 0.157180625348} Pt36 1.0 36 1
78 {} {0.578606876449 0.0793071113682 0.157187378721} Pt37 1.0 37 1
78 {} {0.578467080499 0.829013516486 0.157238138889} Pt38 1.0 38 1
78 {} {0.328404237746 0.0789843925133 0.157195113135} Pt39 1.0 39 1
78 {} {0.828379782971 0.829258983138 0.157134623327} Pt40 1.0 40 1
78 {} {0.578502546819 0.578797547128 0.157286223819} Pt41 1.0 41 1
78 {} {0.578576484366 0.329162010081 0.157149776296} Pt42 1.0 42 1
78 {} {0.328219154844 0.579298314158 0.157640941044} Pt43 1.0 43 1
78 {} {0.828555917007 0.328892264484 0.157204765768} Pt44 1.0 44 1
78 {} {0.328314126294 0.829141319969 0.157219910011} Pt45 1.0 45 1
78 {} {0.0781235511063 0.079228850661 0.1571061107} Pt46 1.0 46 1
78 {} {0.0784587433023 0.828854017404 0.157422231847} Pt47 1.0 47 1
78 {} {0.828395567991 0.0793602823936 0.157244993178} Pt48 1.0 48 1
78 {} {0.414633959255 0.410423275314 0.236425020714} Pt49 1.0 49 1
78 {} {0.413165535036 0.159974545753 0.236324833309} Pt50 1.0 50 1
78 {} {0.161841664282 0.410424151585 0.237123551855} Pt51 1.0 51 1
78 {} {0.662546298691 0.161265390111 0.236837392457} Pt52 1.0 52 1
78 {} {0.161500288347 0.663436499232 0.236666312585} Pt53 1.0 53 1
78 {} {0.911062420103 0.912672253448 0.236375659992} Pt54 1.0 54 1
78 {} {0.909837742254 0.662675149908 0.236092134755} Pt55 1.0 55 1
78 {} {0.661880241754 0.911632725695 0.236505991677} Pt56 1.0 56 1
78 {} {0.162293702456 0.160398088983 0.236357085966} Pt57 1.0 57 1
78 {} {0.911171214169 0.411517415694 0.236432444474} Pt58 1.0 58 1
78 {} {0.912256165428 0.161542960923 0.236605000167} Pt59 1.0 59 1
78 {} {0.66284211355 0.411409429906 0.236924781625} Pt60 1.0 60 1
78 {} {0.412404025917 0.91121533044 0.236540970919} Pt61 1.0 61 1
78 {} {0.413316445695 0.662050668943 0.236791554033} Pt62 1.0 62 1
78 {} {0.162441889289 0.912178280319 0.236443362803} Pt63 1.0 63 1
78 {} {0.661981979687 0.661651615662 0.236629380432} Pt64 1.0 64 1
1 {} {0.56292638781 0.344500220769 0.32027486526} H1 1.0 65 1
1 {} {0.436992487827 0.561100037704 0.311833418917} H2 1.0 66 1
1 {} {0.255132484595 0.492361159192 0.324798021347} H3 1.0 67 1
1 {} {0.117472649931 0.628477993906 0.323755901305} H4 1.0 68 1
8 {} {0.428089943497 0.514865483719 0.335940316107} O1 1.0 69 1
8 {} {0.156319607358 0.526117342984 0.313550610969} O2 1.0 70 1
8 {} {0.614791322919 0.384559691207 0.377063630158} O3 1.0 71 1
8 {} {0.291121071502 0.529520794158 0.38707444779} O4 1.0 72 1
16 {} {0.463683966059 0.450999016205 0.391172795319} 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} {11.0868990909 11.0868990909 29.0524118182 90 90 60.0000018182} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868990909 0 0} {5.54344924077 9.60153643783 0} {0 0 29.0524118182}} {{0.0901965456528 0 0} {-0.0520749960963 0.104149997917 0} {0 0 0.03442055022}}
@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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