#MD System 2.0

@Title neb2_max2_image04

@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 {} {0.66085974209 0.662966064103 0.000639529687085} Pt1 1.0 1 1
78 {} {0.41106336031 0.91302924706 0.000558316973536} Pt2 1.0 2 1
78 {} {0.410989679543 0.663080145816 0.000597727102995} Pt3 1.0 3 1
78 {} {0.16083626945 0.913052560313 0.000881491798086} Pt4 1.0 4 1
78 {} {0.910851905723 0.412890582587 0.000685860291018} Pt5 1.0 5 1
78 {} {0.911143017601 0.162720337361 0.00104689727265} Pt6 1.0 6 1
78 {} {0.661060324753 0.4128729307 0.000712686116005} Pt7 1.0 7 1
78 {} {0.160998567987 0.163021809977 0.000676253444708} Pt8 1.0 8 1
78 {} {0.910931991779 0.912999333344 0.00107728349494} Pt9 1.0 9 1
78 {} {0.910659709359 0.663141918865 0.000558742758034} Pt10 1.0 10 1
78 {} {0.660833899745 0.912966459214 0.000810180232721} Pt11 1.0 11 1
78 {} {0.160893819555 0.663048572404 0.000520676019432} Pt12 1.0 12 1
78 {} {0.661043810994 0.162750137081 0.000892252470531} Pt13 1.0 13 1
78 {} {0.411144891249 0.412820954768 0.000647043134207} Pt14 1.0 14 1
78 {} {0.411082658062 0.162771788217 0.000816370882143} Pt15 1.0 15 1
78 {} {0.160976453016 0.412863453114 0.000478326285259} Pt16 1.0 16 1
78 {} {0.744448679042 0.74579151021 0.0797217324592} Pt17 1.0 17 1
78 {} {0.744691314994 0.495491501989 0.0797006398378} Pt18 1.0 18 1
78 {} {0.494456632951 0.746128177595 0.0795832409561} Pt19 1.0 19 1
78 {} {-0.00547387740229 0.495760244577 0.0793944974114} Pt20 1.0 20 1
78 {} {0.494561896537 -0.00421442879024 0.0799363457301} Pt21 1.0 21 1
78 {} {0.24469154732 0.24590407252 0.079710421715} Pt22 1.0 22 1
78 {} {0.244544304092 -0.00376298251385 0.0796265416473} Pt23 1.0 23 1
78 {} {-0.00502342297651 0.24554991019 0.0798853188022} Pt24 1.0 24 1
78 {} {0.494510775483 0.495799932778 0.0795302256812} Pt25 1.0 25 1
78 {} {0.244373748631 0.745787279299 0.0796308752496} Pt26 1.0 26 1
78 {} {0.244476750071 0.49569275403 0.0793397494405} Pt27 1.0 27 1
78 {} {-0.00535824750478 0.745592765835 0.0797420213417} Pt28 1.0 28 1
78 {} {0.744883829296 0.245388532615 0.0798918440227} Pt29 1.0 29 1
78 {} {0.744483601483 -0.00428815334736 0.0800552730391} Pt30 1.0 30 1
78 {} {0.494591228685 0.245669420684 0.0798153518086} Pt31 1.0 31 1
78 {} {-0.00504881570737 -0.00490746931152 0.0803406058306} Pt32 1.0 32 1
78 {} {0.328349780673 0.328230758936 0.157208476975} Pt33 1.0 33 1
78 {} {0.0778287145045 0.578326531744 0.156746474387} Pt34 1.0 34 1
78 {} {0.0778078046478 0.328288140046 0.157326580578} Pt35 1.0 35 1
78 {} {0.827900326564 0.578111323755 0.157161549806} Pt36 1.0 36 1
78 {} {0.578149557989 0.0787575199503 0.157790116653} Pt37 1.0 37 1
78 {} {0.578031611958 0.828665019705 0.157572477631} Pt38 1.0 38 1
78 {} {0.327858131497 0.0789042215183 0.157613792066} Pt39 1.0 39 1
78 {} {0.827731466651 0.829163524941 0.157506521167} Pt40 1.0 40 1
78 {} {0.578545123643 0.57831450885 0.157088321884} Pt41 1.0 41 1
78 {} {0.578999192337 0.328219487531 0.1572601168} Pt42 1.0 42 1
78 {} {0.328004084994 0.578529997619 0.1568279092} Pt43 1.0 43 1
78 {} {0.828537557665 0.327827262754 0.15756937246} Pt44 1.0 44 1
78 {} {0.327408768697 0.829968229601 0.156984667158} Pt45 1.0 45 1
78 {} {0.0779117743905 0.0785320909163 0.157771836812} Pt46 1.0 46 1
78 {} {0.0784522068758 0.827831729054 0.1580453325} Pt47 1.0 47 1
78 {} {0.82833508743 0.0783429111821 0.157943339473} Pt48 1.0 48 1
78 {} {0.412645140653 0.409855247748 0.235367183801} Pt49 1.0 49 1
78 {} {0.411757274029 0.160735850383 0.236843032092} Pt50 1.0 50 1
78 {} {0.160656049838 0.4098557684 0.235285620912} Pt51 1.0 51 1
78 {} {0.661763652809 0.161209912423 0.237047699266} Pt52 1.0 52 1
78 {} {0.161398018177 0.660757264834 0.23594967706} Pt53 1.0 53 1
78 {} {0.910895123282 0.911685635348 0.23714396018} Pt54 1.0 54 1
78 {} {0.909292353547 0.66215000198 0.235445028845} Pt55 1.0 55 1
78 {} {0.661001366257 0.911857721988 0.23691992007} Pt56 1.0 56 1
78 {} {0.161274811102 0.160785853187 0.23683030772} Pt57 1.0 57 1
78 {} {0.91075074873 0.411286855141 0.23659251398} Pt58 1.0 58 1
78 {} {0.911302117004 0.161325172036 0.237070982828} Pt59 1.0 59 1
78 {} {0.662001697315 0.411190982115 0.236727514982} Pt60 1.0 60 1
78 {} {0.411337520273 0.911898757439 0.2366811812} Pt61 1.0 61 1
78 {} {0.412050863674 0.663010624392 0.235056057674} Pt62 1.0 62 1
78 {} {0.161563258526 0.911808799268 0.236856855863} Pt63 1.0 63 1
78 {} {0.661345016115 0.6616442603 0.236604963837} Pt64 1.0 64 1
1 {} {0.563933717983 0.376887811325 0.334546682994} H1 1.0 65 1
1 {} {0.46676226392 0.563363712968 0.303605124606} H2 1.0 66 1
1 {} {0.244956863811 0.509779516404 0.330577532108} H3 1.0 67 1
1 {} {0.100792072594 0.645154415431 0.330304458507} H4 1.0 68 1
8 {} {0.419666652138 0.534837258183 0.329299041306} O1 1.0 69 1
8 {} {0.150962682811 0.551638051764 0.317366823324} O2 1.0 70 1
8 {} {0.595862833547 0.34222425524 0.366283309334} O3 1.0 71 1
8 {} {0.348746431358 0.457337096813 0.397598657997} O4 1.0 72 1
16 {} {0.464414363854 0.479645978554 0.387856064992} 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} {11.0868988788 11.0868988788 29.0524122425 90 90 60.0000022425} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868988788 0 0} {5.54344906361 9.60153629519 0} {0 0 29.0524122425}} {{0.0901965473783 0 0} {-0.052074996202 0.104149999464 0} {0 0 0.0344205497173}}
@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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