{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P4_2/mnm" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0 0.75 ] [ 0.5 0 0.25 ] [ 0 0.5 0.75 ] [ 0 0.5 0.25 ] [ 0 0 0.830928 ] [ 0.5 0.5 0.330928 ] [ 0.5 0.5 0.669072 ] [ 0 0 0.169072 ] [ 0.663863 0.663863 0 ] [ 0.836137 0.163863 0.5 ] [ 0.163863 0.836137 0.5 ] [ 0.336137 0.336137 0 ] [ 0.800493 0.800493 0.64438 ] [ 0.199507 0.199507 0.64438 ] [ 0.800493 0.800493 0.35562 ] [ 0.300493 0.699507 0.14438 ] [ 0.699507 0.300493 0.14438 ] [ 0.699507 0.300493 0.85562 ] [ 0.300493 0.699507 0.85562 ] [ 0.199507 0.199507 0.35562 ] [ 0.699371 0.10071 0 ] [ 0.300629 0.89929 0 ] [ 0.10071 0.699371 0 ] [ 0.60071 0.800629 0.5 ] [ 0.89929 0.300629 0 ] [ 0.199371 0.39929 0.5 ] [ 0.800629 0.60071 0.5 ] [ 0.39929 0.199371 0.5 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.58223302 "source-unit" "angstrom" } "c" { "source-value" 11.96361039 "source-unit" "angstrom" } }