{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/c" } "basis-atom-coordinates" { "source-value" [ [ 0.114321 0.298328 0.578456 ] [ 0.885679 0.298328 0.921544 ] [ 0.885679 0.701672 0.421544 ] [ 0.114321 0.701672 0.078456 ] [ 0.614321 0.798328 0.578456 ] [ 0.385679 0.798328 0.921544 ] [ 0.385679 0.201672 0.421544 ] [ 0.614321 0.201672 0.078456 ] [ 0.90404 0.091036 0.580529 ] [ 0.09596 0.091036 0.919471 ] [ 0.212205 0.429366 0.314863 ] [ 0.787795 0.429366 0.185137 ] [ 0.787795 0.570634 0.685137 ] [ 0.212205 0.570634 0.814863 ] [ 0.90404 0.908964 0.080529 ] [ 0.09596 0.908964 0.419471 ] [ 0 0.56867 0.75 ] [ 0 0.43133 0.25 ] [ 0.40404 0.591036 0.580529 ] [ 0.59596 0.591036 0.919471 ] [ 0.712205 0.929366 0.314863 ] [ 0.287795 0.929366 0.185137 ] [ 0.287795 0.070634 0.685137 ] [ 0.712205 0.070634 0.814863 ] [ 0.40404 0.408964 0.080529 ] [ 0.59596 0.408964 0.419471 ] [ 0.5 0.06867 0.75 ] [ 0.5 0.93133 0.25 ] ] } "species" { "source-value" [ "B" "B" "B" "B" "B" "B" "B" "B" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 12.9724721508 "source-unit" "angstrom" } "b" { "source-value" 5.01244017508 "source-unit" "angstrom" } "c" { "source-value" 5.53172576207 "source-unit" "angstrom" } "beta" { "source-value" 97.0857348838 "source-unit" "degree" } }