{ "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 0.5 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0 0.649148 0.25 ] [ 0 0.350852 0.75 ] [ 0.5 0.149148 0.25 ] [ 0.5 0.850852 0.75 ] [ 0.269797 0.958778 0.75 ] [ 0.730203 0.041222 0.25 ] [ 0.269797 0.041222 0.25 ] [ 0.730203 0.958778 0.75 ] [ 0 0.252674 0.927104 ] [ 0 0.747326 0.427104 ] [ 0 0.747326 0.072896 ] [ 0 0.252674 0.572896 ] [ 0.769797 0.458778 0.75 ] [ 0.230203 0.541222 0.25 ] [ 0.769797 0.541222 0.25 ] [ 0.230203 0.458778 0.75 ] [ 0.5 0.752674 0.927104 ] [ 0.5 0.247326 0.427104 ] [ 0.5 0.247326 0.072896 ] [ 0.5 0.752674 0.572896 ] ] } "species" { "source-value" [ "Mn" "Mn" "Mn" "Mn" "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" 5.32272665356 "source-unit" "angstrom" } "b" { "source-value" 8.20465946581 "source-unit" "angstrom" } "c" { "source-value" 6.94293964 "source-unit" "angstrom" } }