{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmnb" } "basis-atom-coordinates" { "source-value" [ [ 0.75 0.000424 0.269339 ] [ 0.25 0.499576 0.769339 ] [ 0.25 0.999576 0.730661 ] [ 0.75 0.500424 0.230661 ] [ 0.75 0.816793 0.96729 ] [ 0.75 0.316793 0.53271 ] [ 0.25 0.183207 0.03271 ] [ 0.25 0.683207 0.46729 ] [ 0.75 0.240355 0.165977 ] [ 0.75 0.051736 0.889485 ] [ 0.25 0.448264 0.389485 ] [ 0.75 0.551736 0.610515 ] [ 0.25 0.759645 0.834023 ] [ 0.25 0.948264 0.110515 ] [ 0.25 0.259645 0.665977 ] [ 0.75 0.740355 0.334023 ] [ 0.25 0.07281 0.393787 ] [ 0.25 0.57281 0.106213 ] [ 0.75 0.42719 0.893787 ] [ 0.75 0.92719 0.606213 ] ] } "species" { "source-value" [ "Cd" "Cd" "Cd" "Cd" "Sb" "Sb" "Sb" "Sb" "S" "S" "S" "S" "S" "S" "S" "S" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 3.94832176 "source-unit" "angstrom" } "b" { "source-value" 9.74261115 "source-unit" "angstrom" } "c" { "source-value" 12.71390936 "source-unit" "angstrom" } }