#MD System 2.0 @Title Si substitution draw 0 @Columns AsymmetricAtom AtomicNumber int 0 Connections string {{}} Fractional double {{0.0 0.0 0.0}} Mass double 0.0 Name string {{}} Site int 1 WyckoffPosition int -1 @end @data 14 {} {0.375 0.375 0.375} 28.0855 Si1 1 -1 32 {} {0.625 0.625 0.625} 72.609999999999999 Ge1 2 -1 32 {} {0.375 0.875 0.875} 72.609999999999999 Ge3 3 -1 32 {} {0.625 1.125 1.125} 72.609999999999999 Ge2 4 -1 14 {} {0.875 0.375 0.875} 28.0855 Si5 5 -1 14 {} {1.125 0.625 1.125} 28.0855 Si6 6 -1 32 {} {0.875 0.875 0.375} 72.609999999999999 Ge4 7 -1 14 {} {1.125 1.125 0.625} 28.0855 Si8 8 -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} {5.46909483154 5.46909483154 5.46909483154 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{5.46909483154 0 0} {0 5.46909483154 0} {0 0 5.46909483154}} {{0.182845613543 0 0} {0 0.182845613543 0} {0 0 0.182845613543}} @end @Columns AsymmetricBond Atom1 reference AsymmetricAtom Atom2 reference AsymmetricAtom Key int 0 Order int 0 @end @data 1 0 0 0 2 1 0 0 3 2 0 0 5 2 0 0 7 2 0 0 3 0 0 0 4 3 0 0 6 3 0 0 4 1 0 0 5 4 0 0 7 4 0 0 5 0 0 0 6 5 0 0 6 1 0 0 7 6 0 0 7 0 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 1 0 {0 0 0} 0 1 2 1 {0 0 0} 0 2 2 3 {0 1 1} 0 3 2 5 {0 0 1} 0 4 2 7 {0 1 0} 0 5 3 0 {0 0 0} 0 6 4 3 {0 0 1} 0 7 6 3 {0 1 0} 0 8 4 1 {0 0 0} 0 9 4 5 {1 0 1} 0 10 4 7 {1 0 0} 0 11 5 0 {0 0 0} 0 12 6 5 {1 0 0} 0 13 6 1 {0 0 0} 0 14 6 7 {1 1 0} 0 15 7 0 {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