#MD System 2.0

@Title neb2_max2_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 {} {0.660829759439 0.662980456676 0.000669453479485} Pt1 1.0 1 1
78 {} {0.411043581973 0.91304457744 0.000580348808612} Pt2 1.0 2 1
78 {} {0.410975097809 0.663080900177 0.000638783947105} Pt3 1.0 3 1
78 {} {0.160811138466 0.913072463593 0.000912057128655} Pt4 1.0 4 1
78 {} {0.910822182098 0.412892559571 0.000708488103834} Pt5 1.0 5 1
78 {} {0.911128374292 0.162723433291 0.00105704936313} Pt6 1.0 6 1
78 {} {0.66103725325 0.412885543611 0.000746397360479} Pt7 1.0 7 1
78 {} {0.160962744831 0.163025035251 0.00066600861948} Pt8 1.0 8 1
78 {} {0.910902420859 0.913011019264 0.00110741818238} Pt9 1.0 9 1
78 {} {0.910628644894 0.663154406892 0.000577444749798} Pt10 1.0 10 1
78 {} {0.660794569286 0.912987811485 0.000825442484162} Pt11 1.0 11 1
78 {} {0.160875486167 0.663041476275 0.000551478610125} Pt12 1.0 12 1
78 {} {0.661011336118 0.162764817871 0.000911622835635} Pt13 1.0 13 1
78 {} {0.411121290127 0.412836302427 0.000693332735001} Pt14 1.0 14 1
78 {} {0.411067925203 0.16278759922 0.000838811844103} Pt15 1.0 15 1
78 {} {0.160957330113 0.412870236094 0.000508147724185} Pt16 1.0 16 1
78 {} {0.744425439767 0.745776079106 0.0797421358214} Pt17 1.0 17 1
78 {} {0.74467528082 0.49546150248 0.0797394349235} Pt18 1.0 18 1
78 {} {0.494392394085 0.746128290225 0.0796365058381} Pt19 1.0 19 1
78 {} {-0.00549792884256 0.4957423666 0.0794117494263} Pt20 1.0 20 1
78 {} {0.494548092954 -0.00424877808327 0.0799615642761} Pt21 1.0 21 1
78 {} {0.244649239884 0.245858459939 0.0797027824655} Pt22 1.0 22 1
78 {} {0.244556408925 -0.0038150147928 0.0796589547077} Pt23 1.0 23 1
78 {} {-0.0050061205549 0.245507384214 0.0799066077852} Pt24 1.0 24 1
78 {} {0.494493337345 0.495817883597 0.0795996740925} Pt25 1.0 25 1
78 {} {0.244356784478 0.745803141533 0.0796884676497} Pt26 1.0 26 1
78 {} {0.24448795327 0.495689143171 0.0793990171364} Pt27 1.0 27 1
78 {} {-0.00534750116656 0.745568543548 0.0797751450819} Pt28 1.0 28 1
78 {} {0.744932597026 0.245337891985 0.0799093551247} Pt29 1.0 29 1
78 {} {0.74447455296 -0.00431192482558 0.0800777483972} Pt30 1.0 30 1
78 {} {0.494570306066 0.24565486376 0.0798570123863} Pt31 1.0 31 1
78 {} {-0.00502097210034 -0.00497464145953 0.080380912425} Pt32 1.0 32 1
78 {} {0.328383270167 0.328247712628 0.157261708892} Pt33 1.0 33 1
78 {} {0.0778844621408 0.578293417031 0.156785975896} Pt34 1.0 34 1
78 {} {0.0777965038571 0.328257817627 0.157335825428} Pt35 1.0 35 1
78 {} {0.827894549592 0.578054254009 0.157183937013} Pt36 1.0 36 1
78 {} {0.57813085852 0.0787457028346 0.157812007365} Pt37 1.0 37 1
78 {} {0.578013849924 0.828621211507 0.157605706073} Pt38 1.0 38 1
78 {} {0.327852546064 0.0788428023749 0.157640027867} Pt39 1.0 39 1
78 {} {0.827731513431 0.829109952234 0.157533482372} Pt40 1.0 40 1
78 {} {0.578404290833 0.578324229913 0.157222560255} Pt41 1.0 41 1
78 {} {0.579015451871 0.328215180165 0.157332839527} Pt42 1.0 42 1
78 {} {0.328073998401 0.578520043527 0.156983672893} Pt43 1.0 43 1
78 {} {0.828423256449 0.327842267114 0.157640038898} Pt44 1.0 44 1
78 {} {0.327563680242 0.829608861252 0.157159390932} Pt45 1.0 45 1
78 {} {0.0779424430756 0.0784412067862 0.157800422605} Pt46 1.0 46 1
78 {} {0.0785314589654 0.827652520987 0.15814690043} Pt47 1.0 47 1
78 {} {0.828361409126 0.0782786544536 0.157975474417} Pt48 1.0 48 1
78 {} {0.412861382104 0.409804412036 0.235572985847} Pt49 1.0 49 1
78 {} {0.411757648824 0.160808936955 0.236858523241} Pt50 1.0 50 1
78 {} {0.160763659085 0.409633528642 0.235258735187} Pt51 1.0 51 1
78 {} {0.661725372083 0.161182544897 0.237080272072} Pt52 1.0 52 1
78 {} {0.161557571644 0.660475276477 0.236115339509} Pt53 1.0 53 1
78 {} {0.910909914009 0.911628947609 0.237177887797} Pt54 1.0 54 1
78 {} {0.909306550203 0.662088771252 0.235450222599} Pt55 1.0 55 1
78 {} {0.66098362218 0.911825607433 0.236939912304} Pt56 1.0 56 1
78 {} {0.161281403883 0.1607077118 0.236856669014} Pt57 1.0 57 1
78 {} {0.910679100643 0.411214264789 0.236616416671} Pt58 1.0 58 1
78 {} {0.911237838089 0.161294097626 0.237112371522} Pt59 1.0 59 1
78 {} {0.661860151458 0.411203154494 0.236909323455} Pt60 1.0 60 1
78 {} {0.411355136148 0.911634654061 0.236707063762} Pt61 1.0 61 1
78 {} {0.412104926005 0.662598636228 0.23532807036} Pt62 1.0 62 1
78 {} {0.161725283377 0.911602676156 0.23689337314} Pt63 1.0 63 1
78 {} {0.661269984213 0.661567698431 0.236631728808} Pt64 1.0 64 1
1 {} {0.575152382325 0.364904959644 0.330092206392} H1 1.0 65 1
1 {} {0.466386581705 0.554606258543 0.305499818471} H2 1.0 66 1
1 {} {0.243960264672 0.509229273151 0.330984954993} H3 1.0 67 1
1 {} {0.101599885157 0.64522380168 0.33029253096} H4 1.0 68 1
8 {} {0.410774829888 0.55525035066 0.331449704076} O1 1.0 69 1
8 {} {0.151274707654 0.552539628993 0.316824681907} O2 1.0 70 1
8 {} {0.596044000792 0.341924781728 0.367375464184} O3 1.0 71 1
8 {} {0.347313606595 0.458686856719 0.395265188419} O4 1.0 72 1
16 {} {0.463615790549 0.48147293646 0.386628631393} 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} {11.0868988485 11.0868988485 29.0524123031 90 90 60.0000023031} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868988485 0 0} {5.5434490383 9.60153627482 0} {0 0 29.0524123031}} {{0.0901965476248 0 0} {-0.052074996217 0.104149999685 0} {0 0 0.0344205496455}}
@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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