{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmcm" } "basis-atom-coordinates" { "source-value" [ [ 0 0.067772 0.75 ] [ 0 0.932228 0.25 ] [ 0.5 0.567772 0.75 ] [ 0.5 0.432228 0.25 ] [ 0.5 0.855753 0.95346 ] [ 0.5 0.855753 0.54654 ] [ 0.5 0.144247 0.04654 ] [ 0.5 0.144247 0.45346 ] [ 0 0.355753 0.95346 ] [ 0 0.355753 0.54654 ] [ 0 0.644247 0.04654 ] [ 0 0.644247 0.45346 ] [ 0 0.787726 0.75 ] [ 0 0.212274 0.25 ] [ 0.5 0.287726 0.75 ] [ 0.5 0.712274 0.25 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Ir" "Ir" "Ir" "Ir" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 4.35009685 "source-unit" "angstrom" } "b" { "source-value" 10.93339818 "source-unit" "angstrom" } "c" { "source-value" 7.66668031 "source-unit" "angstrom" } }