{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I-42d" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0 0.5 0.25 ] [ 0.5 0.5 0.5 ] [ 0.5 0 0.75 ] [ 0 0.5 0.75 ] [ 0.5 0.5 0 ] [ 0.5 0 0.25 ] [ 0 0 0.5 ] [ 0.172044 0.25 0.625 ] [ 0.25 0.672044 0.875 ] [ 0.827956 0.75 0.625 ] [ 0.75 0.327956 0.875 ] [ 0.672044 0.75 0.125 ] [ 0.75 0.172044 0.375 ] [ 0.327956 0.25 0.125 ] [ 0.25 0.827956 0.375 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ge" "Ge" "Ge" "Ge" "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" } "a" { "source-value" 5.44751075 "source-unit" "angstrom" } "c" { "source-value" 7.30755954 "source-unit" "angstrom" } }