{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/m" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0.154037 0 0.545063 ] [ 0.845963 0 0.454937 ] [ 0.5 0.5 0 ] [ 0.654037 0.5 0.545063 ] [ 0.345963 0.5 0.454937 ] [ 0.810761 0.5 0.125591 ] [ 0.189239 0.5 0.874409 ] [ 0.310761 0 0.125591 ] [ 0.689239 0 0.874409 ] [ 0.911099 0.5 0.802719 ] [ 0.088901 0.5 0.197281 ] [ 0.411099 0 0.802719 ] [ 0.588901 0 0.197281 ] [ 0 0.5 0.5 ] [ 0.5 0 0.5 ] [ 0.831575 0.5 0.444473 ] [ 0.168425 0.5 0.555527 ] [ 0.184009 0.728318 0.122931 ] [ 0.815991 0.728318 0.877069 ] [ 0.815991 0.271682 0.877069 ] [ 0.184009 0.271682 0.122931 ] [ 0.018036 0.719606 0.719624 ] [ 0.981964 0.719606 0.280376 ] [ 0.018036 0.280394 0.719624 ] [ 0.981964 0.280394 0.280376 ] [ 0.331575 0 0.444473 ] [ 0.668425 0 0.555527 ] [ 0.684009 0.228318 0.122931 ] [ 0.315991 0.228318 0.877069 ] [ 0.315991 0.771682 0.877069 ] [ 0.684009 0.771682 0.122931 ] [ 0.518036 0.219606 0.719624 ] [ 0.481964 0.219606 0.280376 ] [ 0.518036 0.780394 0.719624 ] [ 0.481964 0.780394 0.280376 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Er" "Er" "Er" "Er" "Cu" "Cu" "Cu" "Cu" "Pt" "Pt" "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" 12.53920614 "source-unit" "angstrom" } "b" { "source-value" 5.85798213 "source-unit" "angstrom" } "c" { "source-value" 7.49914094 "source-unit" "angstrom" } "beta" { "source-value" 105.76101058 "source-unit" "degree" } }