{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmcn" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0.342388 0.682925 ] [ 0.75 0.657612 0.317075 ] [ 0.75 0.842388 0.817075 ] [ 0.25 0.157612 0.182925 ] [ 0.25 0.816063 0.562617 ] [ 0.75 0.183937 0.437383 ] [ 0.75 0.316063 0.937383 ] [ 0.25 0.683937 0.062617 ] [ 0.516741 0.314799 0.420027 ] [ 0.016741 0.685201 0.579973 ] [ 0.483259 0.814799 0.079973 ] [ 0.983259 0.185201 0.920027 ] [ 0.483259 0.685201 0.579973 ] [ 0.983259 0.314799 0.420027 ] [ 0.516741 0.185201 0.920027 ] [ 0.016741 0.814799 0.079973 ] [ 0.25 0.59258 0.897795 ] [ 0.75 0.40742 0.102205 ] [ 0.75 0.09258 0.602205 ] [ 0.25 0.90742 0.397795 ] [ 0.25 0.53553 0.198266 ] [ 0.75 0.46447 0.801734 ] [ 0.75 0.03553 0.301734 ] [ 0.25 0.96447 0.698266 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Se" "Se" "Se" "Se" "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" 5.82594158 "source-unit" "angstrom" } "b" { "source-value" 7.51058064 "source-unit" "angstrom" } "c" { "source-value" 9.18405536 "source-unit" "angstrom" } }