{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4/mmm" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.812524 ] [ 0 0 0.187476 ] [ 0 0 0.944515 ] [ 0 0 0.055485 ] [ 0.5 0.5 0.312524 ] [ 0.5 0.5 0.687476 ] [ 0.5 0.5 0.444515 ] [ 0.5 0.5 0.555485 ] [ 0 0.5 0.118222 ] [ 0.5 0.5 0.215581 ] [ 0.5 0 0.881778 ] [ 0.5 0.5 0.037242 ] [ 0 0.5 0.881778 ] [ 0.5 0.5 0.962758 ] [ 0.5 0 0.118222 ] [ 0.5 0.5 0.784419 ] [ 0.5 0 0.618222 ] [ 0 0 0.715581 ] [ 0 0.5 0.381778 ] [ 0 0 0.537242 ] [ 0.5 0 0.381778 ] [ 0 0 0.462758 ] [ 0 0.5 0.618222 ] [ 0 0 0.284419 ] [ 0.5 0.5 0.153917 ] [ 0.5 0 0.75 ] [ 0 0.5 0.75 ] [ 0.5 0.5 0.846083 ] [ 0 0.5 0 ] [ 0.5 0 0 ] [ 0 0 0.653917 ] [ 0 0.5 0.25 ] [ 0.5 0 0.25 ] [ 0 0 0.346083 ] [ 0.5 0 0.5 ] [ 0 0.5 0.5 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 4.51526076449 "source-unit" "angstrom" } "c" { "source-value" 42.2969733364 "source-unit" "angstrom" } }