{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Ccmm" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0 0 0.5 ] [ 0.5 0.5 0 ] [ 0.5 0.5 0.5 ] [ 0 0.348409 0.75 ] [ 0 0.651591 0.25 ] [ 0.5 0.848409 0.75 ] [ 0.5 0.151591 0.25 ] [ 0.734684 0.958927 0.75 ] [ 0.265316 0.041073 0.25 ] [ 0.734684 0.041073 0.25 ] [ 0.265316 0.958927 0.75 ] [ 0 0.24742 0.934757 ] [ 0 0.75258 0.434757 ] [ 0 0.75258 0.065243 ] [ 0 0.24742 0.565243 ] [ 0.234684 0.458927 0.75 ] [ 0.765316 0.541073 0.25 ] [ 0.234684 0.541073 0.25 ] [ 0.765316 0.458927 0.75 ] [ 0.5 0.74742 0.934757 ] [ 0.5 0.25258 0.434757 ] [ 0.5 0.25258 0.065243 ] [ 0.5 0.74742 0.565243 ] ] } "species" { "source-value" [ "Mg" "Mg" "Mg" "Mg" "S" "S" "S" "S" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.219589 "source-unit" "angstrom" } "b" { "source-value" 8.01038797 "source-unit" "angstrom" } "c" { "source-value" 6.6121841 "source-unit" "angstrom" } }