#MD System 2.0

@Title neb1_max2_image02

@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 {} {0.660871148165 0.663133302769 0.000665709164338} Pt1 1.0 1 1
78 {} {0.411082033084 0.913091415973 0.000473048402734} Pt2 1.0 2 1
78 {} {0.411087080404 0.663184284796 0.000655845042529} Pt3 1.0 3 1
78 {} {0.160852045769 0.91319790718 0.000790536236306} Pt4 1.0 4 1
78 {} {0.910897537992 0.412970690229 0.00073029769657} Pt5 1.0 5 1
78 {} {0.911274934534 0.162779294095 0.00100956498466} Pt6 1.0 6 1
78 {} {0.661175288119 0.412949950841 0.000754462042016} Pt7 1.0 7 1
78 {} {0.161191426687 0.163090121355 0.00078372498087} Pt8 1.0 8 1
78 {} {0.910862969885 0.913078654559 0.000908578656525} Pt9 1.0 9 1
78 {} {0.910622849554 0.663198823442 0.000536580501441} Pt10 1.0 10 1
78 {} {0.660901180028 0.912963682135 0.000697248864998} Pt11 1.0 11 1
78 {} {0.160813373161 0.663172082682 0.000476837091727} Pt12 1.0 12 1
78 {} {0.661160910827 0.162651401207 0.000873832690844} Pt13 1.0 13 1
78 {} {0.411263020073 0.412792908885 0.000621679630028} Pt14 1.0 14 1
78 {} {0.411106732783 0.162866165728 0.000948617399237} Pt15 1.0 15 1
78 {} {0.161059924334 0.412821770413 0.000688027413887} Pt16 1.0 16 1
78 {} {0.744497231284 0.745961833326 0.0797616151367} Pt17 1.0 17 1
78 {} {0.744971580176 0.495672061918 0.0797117253555} Pt18 1.0 18 1
78 {} {0.494675413541 0.746258732413 0.0796028344143} Pt19 1.0 19 1
78 {} {-0.00545255335427 0.495888447557 0.0794640807584} Pt20 1.0 20 1
78 {} {0.494783539485 -0.00416132910413 0.0799127553674} Pt21 1.0 21 1
78 {} {0.245130163588 0.246257064261 0.0801238823203} Pt22 1.0 22 1
78 {} {0.244723533477 -0.00341632738693 0.0795808634616} Pt23 1.0 23 1
78 {} {-0.00465701988356 0.245802226569 0.0799400415916} Pt24 1.0 24 1
78 {} {0.494922893992 0.495722466283 0.0794418302774} Pt25 1.0 25 1
78 {} {0.244385240596 0.74604891439 0.0793791465947} Pt26 1.0 26 1
78 {} {0.244804669076 0.495655441413 0.0793364594474} Pt27 1.0 27 1
78 {} {-0.00549246630099 0.745812229213 0.0795644895674} Pt28 1.0 28 1
78 {} {0.745039829589 0.245475056638 0.0798035768865} Pt29 1.0 29 1
78 {} {0.744421803093 -0.00411925659439 0.0800183132718} Pt30 1.0 30 1
78 {} {0.494676006903 0.245899052639 0.0799413551784} Pt31 1.0 31 1
78 {} {-0.00521146230491 -0.00428397043553 0.0801467420129} Pt32 1.0 32 1
78 {} {0.328682592035 0.329022484778 0.157855910344} Pt33 1.0 33 1
78 {} {0.0778104841845 0.578654937178 0.156709727267} Pt34 1.0 34 1
78 {} {0.0782977042304 0.328686299549 0.157675166754} Pt35 1.0 35 1
78 {} {0.828142167347 0.578325795165 0.157341155307} Pt36 1.0 36 1
78 {} {0.578048602549 0.078870034415 0.157914077042} Pt37 1.0 37 1
78 {} {0.578058948469 0.82896815862 0.157712685525} Pt38 1.0 38 1
78 {} {0.32799414152 0.0793904915691 0.157816673068} Pt39 1.0 39 1
78 {} {0.827816510723 0.829610894974 0.157468790461} Pt40 1.0 40 1
78 {} {0.579000032731 0.578718751517 0.157011217742} Pt41 1.0 41 1
78 {} {0.579538482537 0.328208196497 0.157086872834} Pt42 1.0 42 1
78 {} {0.32830174059 0.579395920288 0.156432303827} Pt43 1.0 43 1
78 {} {0.82971786046 0.327477747935 0.157434701359} Pt44 1.0 44 1
78 {} {0.326951798341 0.831144924096 0.156808745009} Pt45 1.0 45 1
78 {} {0.0781280818965 0.0792475536074 0.157903734723} Pt46 1.0 46 1
78 {} {0.0779561875972 0.829358057107 0.157523966275} Pt47 1.0 47 1
78 {} {0.828515606575 0.0787258779412 0.157939951308} Pt48 1.0 48 1
78 {} {0.411908835207 0.411011568809 0.235025987324} Pt49 1.0 49 1
78 {} {0.41162154882 0.1608126362 0.237167353266} Pt50 1.0 50 1
78 {} {0.159220811038 0.411921705905 0.236055181492} Pt51 1.0 51 1
78 {} {0.662116195245 0.161173836123 0.236832051962} Pt52 1.0 52 1
78 {} {0.160899689536 0.663341007473 0.234938872798} Pt53 1.0 53 1
78 {} {0.911012038962 0.912286182099 0.237146810756} Pt54 1.0 54 1
78 {} {0.909607492347 0.662984315631 0.235562798029} Pt55 1.0 55 1
78 {} {0.661323465124 0.912139494411 0.237091792309} Pt56 1.0 56 1
78 {} {0.161283818848 0.161566478054 0.237195606171} Pt57 1.0 57 1
78 {} {0.911166572093 0.411805079577 0.236857092788} Pt58 1.0 58 1
78 {} {0.911757544167 0.161564026689 0.237292581906} Pt59 1.0 59 1
78 {} {0.664055115036 0.411701612064 0.235661509481} Pt60 1.0 60 1
78 {} {0.411376657897 0.912924917197 0.23692452248} Pt61 1.0 61 1
78 {} {0.41208250873 0.665542744048 0.234393733791} Pt62 1.0 62 1
78 {} {0.16141195628 0.912908823868 0.236944542223} Pt63 1.0 63 1
78 {} {0.661667628815 0.662426205362 0.236882008909} Pt64 1.0 64 1
1 {} {0.556209345 0.384543262952 0.321595858158} H1 1.0 65 1
1 {} {0.449334455312 0.556004786815 0.304312671854} H2 1.0 66 1
1 {} {0.248490591621 0.50136930584 0.327072442731} H3 1.0 67 1
1 {} {0.104519620624 0.635021360803 0.325775848388} H4 1.0 68 1
8 {} {0.439829078614 0.505424477946 0.321713602258} O1 1.0 69 1
8 {} {0.15391087657 0.538811996316 0.321120261467} O2 1.0 70 1
8 {} {0.592172153587 0.381838537355 0.37876650961} O3 1.0 71 1
8 {} {0.336285695041 0.504495683722 0.39772929911} O4 1.0 72 1
16 {} {0.467498645138 0.42647816099 0.399742472459} 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} {5.54344924076 9.60153643782 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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