{ "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" [ [ 0.5 0.5 0 ] [ 0 0 0.5 ] [ 0 0 0.92753 ] [ 0 0 0.07247 ] [ 0.5 0.5 0.42753 ] [ 0.5 0.5 0.57247 ] [ 0 0 0.203237 ] [ 0 0 0.796763 ] [ 0.5 0.5 0.703237 ] [ 0.5 0.5 0.296763 ] [ 0 0.5 0.929942 ] [ 0.5 0.5 0.829095 ] [ 0 0.5 0.25 ] [ 0 0.5 0.75 ] [ 0.5 0 0.929942 ] [ 0 0.5 0.070058 ] [ 0.5 0 0.070058 ] [ 0.5 0.5 0.170905 ] [ 0 0 0 ] [ 0.5 0 0.429942 ] [ 0 0 0.329095 ] [ 0.5 0 0.75 ] [ 0.5 0 0.25 ] [ 0 0.5 0.429942 ] [ 0.5 0 0.570058 ] [ 0 0.5 0.570058 ] [ 0 0 0.670905 ] [ 0.5 0.5 0.5 ] ] } "species" { "source-value" [ "Ca" "Ca" "Nb" "Nb" "Nb" "Nb" "Bi" "Bi" "Bi" "Bi" "O" "O" "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" 3.91925730155 "source-unit" "angstrom" } "c" { "source-value" 27.1165569681 "source-unit" "angstrom" } }