{ "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 ] [ 0.673678 0.173678 0.5 ] [ 0.173678 0.326322 0.5 ] [ 0.826322 0.673678 0.5 ] [ 0.326322 0.826322 0.5 ] [ 0 0.5 0 ] [ 0.5 0 0 ] [ 0.5 0.5 0.5 ] [ 0 0 0.5 ] [ 0.140451 0.640451 0.251883 ] [ 0.859549 0.359549 0.251883 ] [ 0.359549 0.140451 0.251883 ] [ 0.640451 0.859549 0.251883 ] [ 0.140451 0.640451 0.748117 ] [ 0.640451 0.859549 0.748117 ] [ 0.859549 0.359549 0.748117 ] [ 0.359549 0.140451 0.748117 ] ] } "species" { "source-value" [ "Ba" "Ba" "Nd" "Nd" "Nd" "Nd" "Pd" "Pd" "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" 6.81248704 "source-unit" "angstrom" } "c" { "source-value" 5.98297567 "source-unit" "angstrom" } }