{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0.036572 0.637091 0.086203 ] [ 0.463428 0.137091 0.913797 ] [ 0.963428 0.362909 0.913797 ] [ 0.536572 0.862909 0.086203 ] [ 0.739417 0.613185 0.485429 ] [ 0.760583 0.113185 0.514571 ] [ 0.239417 0.886815 0.485429 ] [ 0.260583 0.386815 0.514571 ] [ 0 0 0 ] [ 0.5 0.5 0 ] [ 0.868876 0.849051 0.75989 ] [ 0.631124 0.349051 0.24011 ] [ 0.131124 0.150949 0.24011 ] [ 0.368876 0.650949 0.75989 ] [ 0.932291 0.274614 0.22918 ] [ 0.567709 0.774614 0.77082 ] [ 0.067709 0.725386 0.77082 ] [ 0.432291 0.225386 0.22918 ] [ 0.769917 0.345631 0.530218 ] [ 0.730083 0.845631 0.469782 ] [ 0.230083 0.654369 0.469782 ] [ 0.269917 0.154369 0.530218 ] [ 0.365493 0.457558 0.210244 ] [ 0.134507 0.957558 0.789756 ] [ 0.634507 0.542442 0.789756 ] [ 0.865493 0.042442 0.210244 ] [ 0.835934 0.47482 0.226141 ] [ 0.664066 0.97482 0.773859 ] [ 0.97429 0.149974 0.924827 ] [ 0.52571 0.649974 0.075173 ] [ 0.02571 0.850026 0.075173 ] [ 0.47429 0.350026 0.924827 ] [ 0.335934 0.02518 0.226141 ] [ 0.164066 0.52518 0.773859 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "O" "O" "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" 5.82780158716 "source-unit" "angstrom" } "b" { "source-value" 13.36581203 "source-unit" "angstrom" } "c" { "source-value" 7.363150986 "source-unit" "angstrom" } "beta" { "source-value" 112.413886965 "source-unit" "degree" } }