#MD System 2.0 @Title (COD #9001578) @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 14 {} {0.316569002438 0.316569002438 0} Si1 1 1 8 {} {0.231881167105 0.137861759419 0.195480631212} O1 2 2 @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} {4.87251363233 4.87251363233 6.70874032472 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P41212 92 {{4.87251363233 0 0} {0 4.87251363233 0} {0 0 6.70874032472}} {{0.20523287885 0 0} {0 0.20523287885 0} {0 0 0.149059279626}} @end @Columns AsymmetricBond Atom1 reference AsymmetricAtom Atom2 reference AsymmetricAtom Key int 0 Order int 0 @end @data 1 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 4 0 {0 0 0} 0 0 2 4 {0 1 0} 0 0 5 1 {0 0 0} 0 0 5 3 {0 0 0} 0 0 6 0 {0 0 0} 0 0 6 2 {0 0 0} 0 0 7 1 {0 1 0} 0 0 7 3 {0 0 0} 0 0 8 2 {1 0 0} 0 0 8 3 {0 0 0} 0 0 9 2 {0 0 0} 0 0 9 3 {0 0 0} 0 0 10 0 {0 0 1} 0 0 10 1 {0 0 0} 0 0 11 0 {0 0 1} 0 0 1 11 {1 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