{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmnm" } "basis-atom-coordinates" { "source-value" [ [ 0 0.204779 0.5 ] [ 0.5 0.795221 0 ] [ 0.25 0 0.75 ] [ 0.75 0 0.25 ] [ 0.75 0 0.75 ] [ 0.25 0 0.25 ] [ 0 0.758735 0.5 ] [ 0.5 0.241265 0 ] [ 0.5 0.615366 0.69328 ] [ 0 0.384634 0.80672 ] [ 0.5 0.615366 0.30672 ] [ 0 0.384634 0.19328 ] [ 0 0.829172 0 ] [ 0.5 0.170828 0.5 ] [ 0.789422 0.240918 0.164887 ] [ 0.710578 0.759082 0.664887 ] [ 0 0.008187 0.63573 ] [ 0.5 0.991813 0.13573 ] [ 0.5 0.593073 0.132669 ] [ 0.289422 0.759082 0.335113 ] [ 0.210578 0.240918 0.164887 ] [ 0 0.406927 0.632669 ] [ 0.289422 0.759082 0.664887 ] [ 0.210578 0.240918 0.835113 ] [ 0.5 0.593073 0.867331 ] [ 0.5 0.991813 0.86427 ] [ 0.710578 0.759082 0.335113 ] [ 0 0.008187 0.36427 ] [ 0.789422 0.240918 0.835113 ] [ 0 0.406927 0.367331 ] ] } "species" { "source-value" [ "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Bi" "Bi" "Se" "Se" "Se" "Se" "I" "I" "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" 6.46661474 "source-unit" "angstrom" } "b" { "source-value" 7.4480085 "source-unit" "angstrom" } "c" { "source-value" 9.82356831 "source-unit" "angstrom" } }