{ "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" [ [ 0.206014 0.91857 0.427219 ] [ 0.793986 0.41857 0.072781 ] [ 0.967421 0.598668 0.648631 ] [ 0.032579 0.098668 0.851369 ] [ 0.032579 0.401332 0.351369 ] [ 0.967421 0.901332 0.148631 ] [ 0.573439 0.34268 0.792011 ] [ 0.426561 0.84268 0.707989 ] [ 0.426561 0.65732 0.207989 ] [ 0.573439 0.15732 0.292011 ] [ 0.206014 0.58143 0.927219 ] [ 0.793986 0.08143 0.572781 ] [ 0.5 0.5 0.5 ] [ 0.5 0 0 ] [ 0.774112 0.771883 0.378318 ] [ 0.225888 0.271883 0.121682 ] [ 0.225888 0.228117 0.621682 ] [ 0.774112 0.728117 0.878318 ] ] } "species" { "source-value" [ "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Se" "Se" "Se" "Se" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.62398323403 "source-unit" "angstrom" } "b" { "source-value" 5.44420503 "source-unit" "angstrom" } "c" { "source-value" 9.57741516941 "source-unit" "angstrom" } "beta" { "source-value" 93.6479139963 "source-unit" "degree" } }