{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P4/mbm" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.5 0 ] [ 0 0 0 ] [ 0.326807 0.826807 0.5 ] [ 0.826807 0.673193 0.5 ] [ 0.173193 0.326807 0.5 ] [ 0.673193 0.173193 0.5 ] [ 0 0.5 0 ] [ 0.5 0 0 ] [ 0.1386 0.6386 0.241866 ] [ 0.8614 0.3614 0.241866 ] [ 0.3614 0.1386 0.241866 ] [ 0.6386 0.8614 0.241866 ] [ 0.1386 0.6386 0.758134 ] [ 0.6386 0.8614 0.758134 ] [ 0.3614 0.1386 0.758134 ] [ 0.8614 0.3614 0.758134 ] [ 0 0 0.5 ] [ 0.5 0.5 0.5 ] ] } "species" { "source-value" [ "Ba" "Ba" "Pr" "Pr" "Pr" "Pr" "Cu" "Cu" "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" 6.82016797 "source-unit" "angstrom" } "c" { "source-value" 5.90272256 "source-unit" "angstrom" } }