#MD System 2.0

@Title neb1_max1_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 {} {0.665060784843 0.665769997796 -0.000260249092754} Pt1 1.0 1 1
78 {} {0.41523191327 0.915602557635 -0.000317094318084} Pt2 1.0 2 1
78 {} {0.415211107686 0.665800429805 -0.000299760928557} Pt3 1.0 3 1
78 {} {0.165109368151 0.915809485258 -0.00044841234045} Pt4 1.0 4 1
78 {} {0.91519267953 0.415655681143 -5.52566407598e-05} Pt5 1.0 5 1
78 {} {0.915095872588 0.165769913153 -0.000305383682125} Pt6 1.0 6 1
78 {} {0.665264948045 0.415620544288 -0.000372977939069} Pt7 1.0 7 1
78 {} {0.165154626392 0.165806602005 -1.19442548596e-05} Pt8 1.0 8 1
78 {} {0.914978409586 0.915889079596 -0.000436317709016} Pt9 1.0 9 1
78 {} {0.915031538594 0.665746113003 -0.000211269258393} Pt10 1.0 10 1
78 {} {0.665154811219 0.915679757063 -0.000374132108359} Pt11 1.0 11 1
78 {} {0.165076749217 0.66579816507 -0.000318364072134} Pt12 1.0 12 1
78 {} {0.66534366493 0.165566993512 -0.000334825517657} Pt13 1.0 13 1
78 {} {0.41524206775 0.415591942855 -0.000314165928603} Pt14 1.0 14 1
78 {} {0.41519711721 0.165584903615 -0.000104210415605} Pt15 1.0 15 1
78 {} {0.16511118701 0.415608444128 -9.05426111197e-05} Pt16 1.0 16 1
78 {} {0.748649113802 0.748755298204 0.0786265411202} Pt17 1.0 17 1
78 {} {0.74874229984 0.498989345666 0.0786373305464} Pt18 1.0 18 1
78 {} {0.498702507394 0.74888315485 0.0787224698421} Pt19 1.0 19 1
78 {} {-0.000916923625991 0.498681143601 0.0790928799231} Pt20 1.0 20 1
78 {} {0.49853425597 -0.00114675795162 0.0786501294433} Pt21 1.0 21 1
78 {} {0.24843359905 0.249390709106 0.0792022399333} Pt22 1.0 22 1
78 {} {0.248782632516 -0.000922809289601 0.078574966386} Pt23 1.0 23 1
78 {} {-0.000743786087049 0.249457905222 0.0790252837872} Pt24 1.0 24 1
78 {} {0.498705874496 0.498926422399 0.0784179242198} Pt25 1.0 25 1
78 {} {0.248631612607 0.749084815011 0.0784187504543} Pt26 1.0 26 1
78 {} {0.248469280868 0.498795401005 0.0787066601938} Pt27 1.0 27 1
78 {} {-0.00127232586527 0.748584736586 0.0785016775744} Pt28 1.0 28 1
78 {} {0.748882485397 0.24889874446 0.0786039372383} Pt29 1.0 29 1
78 {} {0.748534819069 -0.000870275971795 0.0785718119362} Pt30 1.0 30 1
78 {} {0.498082059802 0.249104136158 0.0786402305884} Pt31 1.0 31 1
78 {} {-0.00147926889169 -0.000604757058586 0.0784405706751} Pt32 1.0 32 1
78 {} {0.330975572506 0.33233247429 0.156706014514} Pt33 1.0 33 1
78 {} {0.08239572616 0.58171500324 0.156684757771} Pt34 1.0 34 1
78 {} {0.0831034056937 0.332841449855 0.15770753936} Pt35 1.0 35 1
78 {} {0.832065085771 0.581901846044 0.156390426588} Pt36 1.0 36 1
78 {} {0.582264564242 0.0822050728381 0.156168688861} Pt37 1.0 37 1
78 {} {0.582459266118 0.83195222364 0.156226304624} Pt38 1.0 38 1
78 {} {0.332269819139 0.0816059738714 0.15642386056} Pt39 1.0 39 1
78 {} {0.832318196858 0.832348632885 0.155946821893} Pt40 1.0 40 1
78 {} {0.582570573571 0.581485149362 0.156222878412} Pt41 1.0 41 1
78 {} {0.582930156986 0.331280853279 0.155744755187} Pt42 1.0 42 1
78 {} {0.332280522338 0.582643818475 0.155743264707} Pt43 1.0 43 1
78 {} {0.832955217152 0.331599678427 0.156168667724} Pt44 1.0 44 1
78 {} {0.331928201458 0.832293424497 0.156092932291} Pt45 1.0 45 1
78 {} {0.0820683170545 0.0825061775412 0.156188570984} Pt46 1.0 46 1
78 {} {0.081490639893 0.832955702452 0.155661105052} Pt47 1.0 47 1
78 {} {0.832335605008 0.0821654811851 0.156325596682} Pt48 1.0 48 1
78 {} {0.416949962925 0.41475534208 0.233243399658} Pt49 1.0 49 1
78 {} {0.417052503469 0.162928178895 0.235287593796} Pt50 1.0 50 1
78 {} {0.164198972532 0.415205597914 0.237602801896} Pt51 1.0 51 1
78 {} {0.666250660878 0.164473034423 0.23567824212} Pt52 1.0 52 1
78 {} {0.165430786172 0.667593856345 0.234405848634} Pt53 1.0 53 1
78 {} {0.915591089099 0.915407417875 0.235376015023} Pt54 1.0 54 1
78 {} {0.913547030085 0.666967794655 0.235112367701} Pt55 1.0 55 1
78 {} {0.66586677992 0.914865078887 0.235419444455} Pt56 1.0 56 1
78 {} {0.166026443375 0.163082979756 0.235688783634} Pt57 1.0 57 1
78 {} {0.913741373798 0.415132698703 0.23566651801} Pt58 1.0 58 1
78 {} {0.915754691957 0.164751247418 0.235578000789} Pt59 1.0 59 1
78 {} {0.666275911977 0.41480633422 0.235381905692} Pt60 1.0 60 1
78 {} {0.416097635291 0.914386458029 0.235503542487} Pt61 1.0 61 1
78 {} {0.416266311023 0.665397783902 0.235517549038} Pt62 1.0 62 1
78 {} {0.165905008992 0.915018771204 0.23526964254} Pt63 1.0 63 1
78 {} {0.665393887003 0.665095425929 0.235565648692} Pt64 1.0 64 1
1 {} {0.498734498592 0.359207016813 0.323075906246} H1 1.0 65 1
1 {} {0.411456664445 0.520505563875 0.315603519592} H2 1.0 66 1
1 {} {0.251903208904 0.44432635968 0.321817413057} H3 1.0 67 1
1 {} {0.0883951628378 0.540715618543 0.319570938127} H4 1.0 68 1
8 {} {0.4064345755 0.440950142934 0.329502893529} O1 1.0 69 1
8 {} {0.163102807443 0.443295522829 0.316023576071} O2 1.0 70 1
8 {} {0.551648458591 0.456660031549 0.404705273748} O3 1.0 71 1
8 {} {0.295693390301 0.58652550834 0.4213080585} O4 1.0 72 1
16 {} {0.420840418966 0.455124865692 0.412895811276} 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} {11.0868998182 11.0868998182 29.0524103636 90 90 60.0000003637} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868998182 0 0} {5.54344984816 9.60153692696 0} {0 0 29.0524103636}} {{0.0901965397359 0 0} {-0.0520749957332 0.104149992611 0} {0 0 0.0344205519434}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
@data
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@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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