#MD System 2.0 @Title neb1_max2_image01 @Columns AsymmetricAtom AtomicNumber int 0 Connections string {{}} Fractional double {{0.0 0.0 0.0}} Name string {{}} Site int 1 WyckoffPosition int -1 @end @data 7 {} {-0.922990586387 0.981172388743 0.641623259879} N1 1 1 14 {} {-3.91459345453 3.31456300326 3.77194801232} Si1 2 1 14 {} {-0.747604881388 1.06108631981 0.491478459959} Si2 3 1 14 {} {-0.565712986156 1.12050232461 0.836521280175} Si3 4 1 8 {} {-8.85692512163 13.4452595424 -0.610465001065} O 5 1 1 {} {-2.90925898132 1.6253862045 3.30591278585} H1 6 1 1 {} {-1.49273063333 1.65590389943 -0.824202664145} H2 7 1 1 {} {-0.657881781891 1.13495498379 0.398432786607} H3 8 1 1 {} {-1.1574925854 0.896120987222 0.812835126907} H4 9 1 1 {} {-0.886156766838 0.805499614053 0.0587164597686} H5 10 1 1 {} {-0.725631526187 0.744308237458 0.338687138684} H6 11 1 1 {} {-0.701524746903 0.551303823636 0.73734679105} H7 12 1 1 {} {-0.327149943189 0.758011195387 0.833251102675} H8 13 1 1 {} {-4.00399263161 3.31769184388 -0.464075345367} H10 14 1 7 {} {1.96086073738 -0.344307831957 -0.218790721104} N3 15 1 14 {} {4.19126523493 -1.989398906 -0.183314367705} Si4 16 1 14 {} {1.79653933481 0.116667969666 0.585340610037} Si5 17 1 14 {} {2.02794960801 -0.239774314815 0.330707266896} Si6 18 1 7 {} {5.47642696569 -5.58660240896 0.435132116242} N4 19 1 1 {} {1.82992915087 -0.802063871986 0.635020106137} H11 20 1 1 {} {4.66876921641 -0.684993661778 -0.53548443675} H12 21 1 1 {} {1.7829868167 0.183340345981 0.369748813771} H13 22 1 1 {} {2.0304536377 -0.0934950180573 0.751934739345} H14 23 1 1 {} {1.81927226354 0.35181751527 0.778897385167} H15 24 1 1 {} {1.88658147927 -0.219560732696 0.688622422476} H16 25 1 1 {} {1.49646422356 -0.186162670561 0.739549920185} H17 26 1 1 {} {1.45762957836 -0.34036219223 0.736610572202} H18 27 1 1 {} {3.85284493755 -2.99063860094 -0.650018082188} H19 28 1 1 {} {6.55696014454 -4.79547099225 0.314445497} H20 29 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} {15 12 12 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{15 0 0} {0 12 0} {0 0 12}} {{0.0666666666667 0 0} {0 0.0833333333333 0} {0 0 0.0833333333333}} @end @Columns AsymmetricBond Atom1 reference AsymmetricAtom Atom2 reference AsymmetricAtom Key int 0 Order int 0 @end @data 27 18 0 0 2 0 0 0 15 14 0 0 10 3 0 0 6 1 0 0 26 17 0 0 7 2 0 0 8 2 0 0 21 16 0 0 28 18 0 0 9 2 0 0 20 15 0 0 19 15 0 0 1 0 0 0 4 1 0 0 5 1 0 0 25 17 0 0 18 15 0 0 13 4 0 0 3 0 0 0 16 14 0 0 17 14 0 0 12 3 0 0 24 17 0 0 23 16 0 0 11 3 0 0 22 16 0 0 @end @Columns Bond AsymmetricBond reference AsymmetricBond Atom1 reference Atom Atom2 reference Atom CellOffset2 int {{0 0 0}} Key int 0 @end @data 0 27 18 {0 0 0} 0 1 0 2 {0 0 0} 0 2 14 15 {0 0 0} 0 3 3 10 {0 0 0} 0 4 1 6 {0 0 0} 0 5 26 17 {0 0 0} 0 6 7 2 {0 0 0} 0 7 8 2 {0 0 0} 0 8 16 21 {0 0 0} 0 9 28 18 {0 0 0} 0 10 9 2 {0 0 0} 0 11 15 20 {0 0 0} 0 12 15 19 {0 0 0} 0 13 0 1 {0 0 0} 0 14 4 1 {0 0 0} 0 15 1 5 {0 0 0} 0 16 17 25 {0 0 0} 0 17 15 18 {0 0 0} 0 18 4 13 {0 0 0} 0 19 3 0 {0 0 0} 0 20 16 14 {0 0 0} 0 21 14 17 {0 0 0} 0 22 3 12 {0 0 0} 0 23 17 24 {0 0 0} 0 24 16 23 {0 0 0} 0 25 11 3 {0 0 0} 0 26 22 16 {0 0 0} 0 @end @Columns Subset Color string {{#65d9f0}} Criteria string {{}} DisplayLine int 0 IeqJ int 1 IgtJ int 0 IltJ int 0 Length int 1 Name string {{}} Table string {{}} Type string atom UseColor int 0 @end @data @end