#MD System 2.0

@Title neb3_max2_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 {} {0.660872543617 0.662959695468 0.000623323677324} Pt1 1.0 1 1
78 {} {0.411078529051 0.913017082055 0.000549988333396} Pt2 1.0 2 1
78 {} {0.410997292177 0.663078580239 0.000579822621813} Pt3 1.0 3 1
78 {} {0.1608410926 0.913043634736 0.000869215422965} Pt4 1.0 4 1
78 {} {0.910862441012 0.412890126235 0.000672665045827} Pt5 1.0 5 1
78 {} {0.911149662438 0.16271680195 0.00104173478901} Pt6 1.0 6 1
78 {} {0.661068223238 0.412868672305 0.000694631012511} Pt7 1.0 7 1
78 {} {0.161001412643 0.163032203935 0.000669929792074} Pt8 1.0 8 1
78 {} {0.910942979279 0.912991189144 0.00106635964439} Pt9 1.0 9 1
78 {} {0.910672446147 0.663136739174 0.000549813483922} Pt10 1.0 10 1
78 {} {0.660849302015 0.912958220212 0.000802107935855} Pt11 1.0 11 1
78 {} {0.160900026354 0.663050684189 0.000505131222059} Pt12 1.0 12 1
78 {} {0.661054435117 0.162744171255 0.000881575522839} Pt13 1.0 13 1
78 {} {0.411152912236 0.412816280995 0.000624440512793} Pt14 1.0 14 1
78 {} {0.411087079675 0.162768378134 0.000804888999231} Pt15 1.0 15 1
78 {} {0.160981796474 0.412857658897 0.000460071391073} Pt16 1.0 16 1
78 {} {0.744460170607 0.745794504227 0.0797121157587} Pt17 1.0 17 1
78 {} {0.744715426642 0.495486676659 0.0796705423654} Pt18 1.0 18 1
78 {} {0.494474316758 0.746128307012 0.0795624590852} Pt19 1.0 19 1
78 {} {-0.00547274587346 0.495761533417 0.0793811654858} Pt20 1.0 20 1
78 {} {0.49457062115 -0.00420522394509 0.0799254695538} Pt21 1.0 21 1
78 {} {0.24469448394 0.245911867217 0.0796988716025} Pt22 1.0 22 1
78 {} {0.244521283638 -0.00372454256325 0.0796000149004} Pt23 1.0 23 1
78 {} {-0.0050429083241 0.245566988188 0.0798726474011} Pt24 1.0 24 1
78 {} {0.494514025036 0.49578342939 0.0794996102388} Pt25 1.0 25 1
78 {} {0.244370048261 0.745785335767 0.0796095157701} Pt26 1.0 26 1
78 {} {0.244455546999 0.49568348698 0.079305912295} Pt27 1.0 27 1
78 {} {-0.00536330071205 0.745597509605 0.0797300922809} Pt28 1.0 28 1
78 {} {0.744871071914 0.245398474703 0.0798745597429} Pt29 1.0 29 1
78 {} {0.744488994404 -0.00428531959938 0.0800452245052} Pt30 1.0 30 1
78 {} {0.494600301941 0.245664958218 0.0797951819583} Pt31 1.0 31 1
78 {} {-0.0050631156422 -0.00489361359743 0.080327839343} Pt32 1.0 32 1
78 {} {0.328319241817 0.32820497919 0.157170458759} Pt33 1.0 33 1
78 {} {0.0778115672219 0.57832757024 0.156733756612} Pt34 1.0 34 1
78 {} {0.0777977500342 0.328286474766 0.1573092483} Pt35 1.0 35 1
78 {} {0.827899820696 0.578124830513 0.157149597661} Pt36 1.0 36 1
78 {} {0.578150879514 0.0787511050565 0.157778879249} Pt37 1.0 37 1
78 {} {0.578033674198 0.828671597686 0.157556454015} Pt38 1.0 38 1
78 {} {0.327855217128 0.0789123196831 0.157597117461} Pt39 1.0 39 1
78 {} {0.82773024931 0.829170028853 0.157498278678} Pt40 1.0 40 1
78 {} {0.578557673683 0.578327440158 0.157044404187} Pt41 1.0 41 1
78 {} {0.579012104311 0.328213442066 0.157218370872} Pt42 1.0 42 1
78 {} {0.32796840719 0.578571612836 0.156780165581} Pt43 1.0 43 1
78 {} {0.828564595371 0.327823052053 0.157542849861} Pt44 1.0 44 1
78 {} {0.327386588231 0.830026652491 0.156952018878} Pt45 1.0 45 1
78 {} {0.0779105305131 0.0785451434467 0.157755914476} Pt46 1.0 46 1
78 {} {0.0784322293928 0.827871199409 0.158020098001} Pt47 1.0 47 1
78 {} {0.82833323589 0.0783476503961 0.15793205281} Pt48 1.0 48 1
78 {} {0.412488034592 0.409857285039 0.235198539745} Pt49 1.0 49 1
78 {} {0.411759121817 0.160716997672 0.236830311536} Pt50 1.0 50 1
78 {} {0.160634730706 0.409859468748 0.235267423249} Pt51 1.0 51 1
78 {} {0.661766172538 0.161218089042 0.237013366304} Pt52 1.0 52 1
78 {} {0.161355424356 0.660823177617 0.235889229765} Pt53 1.0 53 1
78 {} {0.910888033313 0.911690130208 0.237131346462} Pt54 1.0 54 1
78 {} {0.909291409805 0.662154714127 0.235442623661} Pt55 1.0 55 1
78 {} {0.661008601357 0.911854125844 0.236910215763} Pt56 1.0 56 1
78 {} {0.161268812442 0.160800186881 0.236815776827} Pt57 1.0 57 1
78 {} {0.910776683086 0.4112964169 0.236579347605} Pt58 1.0 58 1
78 {} {0.911303999094 0.161335560952 0.237053110107} Pt59 1.0 59 1
78 {} {0.662153960961 0.411135660533 0.236563825667} Pt60 1.0 60 1
78 {} {0.411317629407 0.911939084044 0.236660786927} Pt61 1.0 61 1
78 {} {0.412039563612 0.663057079904 0.235017622268} Pt62 1.0 62 1
78 {} {0.161549586284 0.911832741231 0.236839154823} Pt63 1.0 63 1
78 {} {0.661353484537 0.661649658464 0.236590333474} Pt64 1.0 64 1
1 {} {0.546341026882 0.394339342325 0.333208069853} H1 1.0 65 1
1 {} {0.463824125137 0.567864820155 0.303508905173} H2 1.0 66 1
1 {} {0.245051068296 0.509852797968 0.330602883029} H3 1.0 67 1
1 {} {0.100319421131 0.645290315449 0.330460928552} H4 1.0 68 1
8 {} {0.436720417253 0.517539935513 0.325953208104} O1 1.0 69 1
8 {} {0.151089391449 0.551858595586 0.31751990272} O2 1.0 70 1
8 {} {0.595725930171 0.34229749127 0.369131098676} O3 1.0 71 1
8 {} {0.347930915633 0.457223189871 0.398294304115} O4 1.0 72 1
16 {} {0.469136415001 0.474272997009 0.390252506393} 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} {11.0868989243 11.0868989243 29.0524121516 90 90 60.0000021515} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868989243 0 0} {5.54344910157 9.60153632576 0} {0 0 29.0524121516}} {{0.0901965470081 0 0} {-0.052074996179 0.104149999133 0} {0 0 0.034420549825}}
@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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