{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Fm-3m" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0 0.5 0.5 ] [ 0.5 0 0.5 ] [ 0.5 0.5 0 ] [ 0 0 0.5 ] [ 0 0.5 0 ] [ 0.5 0 0 ] [ 0.5 0.5 0.5 ] [ 0 0 0.682667 ] [ 0 0.182667 0.5 ] [ 0 0.817333 0.5 ] [ 0.682667 0 0 ] [ 0.317333 0 0 ] [ 0 0 0.317333 ] [ 0 0.5 0.182667 ] [ 0 0.682667 0 ] [ 0 0.317333 0 ] [ 0.682667 0.5 0.5 ] [ 0.317333 0.5 0.5 ] [ 0 0.5 0.817333 ] [ 0.5 0 0.182667 ] [ 0.5 0.182667 0 ] [ 0.5 0.817333 0 ] [ 0.182667 0 0.5 ] [ 0.817333 0 0.5 ] [ 0.5 0 0.817333 ] [ 0.5 0.5 0.682667 ] [ 0.5 0.682667 0.5 ] [ 0.5 0.317333 0.5 ] [ 0.182667 0.5 0 ] [ 0.817333 0.5 0 ] [ 0.5 0.5 0.317333 ] [ 0.211945 0 0 ] [ 0 0 0.211945 ] [ 0 0.788055 0 ] [ 0 0.211945 0 ] [ 0 0 0.788055 ] [ 0.788055 0 0 ] [ 0.211945 0.5 0.5 ] [ 0 0.5 0.711945 ] [ 0 0.288055 0.5 ] [ 0 0.711945 0.5 ] [ 0 0.5 0.288055 ] [ 0.788055 0.5 0.5 ] [ 0.711945 0 0.5 ] [ 0.5 0 0.711945 ] [ 0.5 0.788055 0.5 ] [ 0.5 0.211945 0.5 ] [ 0.5 0 0.288055 ] [ 0.288055 0 0.5 ] [ 0.711945 0.5 0 ] [ 0.5 0.5 0.211945 ] [ 0.5 0.288055 0 ] [ 0.5 0.711945 0 ] [ 0.5 0.5 0.788055 ] [ 0.288055 0.5 0 ] ] } "species" { "source-value" [ "Cd" "Cd" "Cd" "Cd" "Pd" "Pd" "Pd" "Pd" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "short-name" { "source-value" [ "fcc" ] } "a" { "source-value" 11.0543694934 "source-unit" "angstrom" } }