{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Imcm" } "basis-atom-coordinates" { "source-value" [ [ 0.75 0.976181 0.200418 ] [ 0.25 0.023819 0.799582 ] [ 0.75 0.976181 0.799582 ] [ 0.25 0.023819 0.200418 ] [ 0.75 0.617649 0 ] [ 0.25 0.382351 0 ] [ 0.25 0.476181 0.700418 ] [ 0.75 0.523819 0.299582 ] [ 0.25 0.476181 0.299582 ] [ 0.75 0.523819 0.700418 ] [ 0.25 0.117649 0.5 ] [ 0.75 0.882351 0.5 ] [ 0.75 0.217457 0 ] [ 0.25 0.782543 0 ] [ 0.25 0.717457 0.5 ] [ 0.75 0.282543 0.5 ] [ 0.047504 0.68712 0.855067 ] [ 0.547504 0.31288 0.144933 ] [ 0.452496 0.68712 0.144933 ] [ 0.952496 0.31288 0.855067 ] [ 0 0 0 ] [ 0.5 0 0 ] [ 0.047504 0.68712 0.144933 ] [ 0.547504 0.31288 0.855067 ] [ 0.452496 0.68712 0.855067 ] [ 0.952496 0.31288 0.144933 ] [ 0.547504 0.18712 0.355067 ] [ 0.047504 0.81288 0.644933 ] [ 0.952496 0.18712 0.644933 ] [ 0.452496 0.81288 0.355067 ] [ 0.5 0.5 0.5 ] [ 0 0.5 0.5 ] [ 0.547504 0.18712 0.644933 ] [ 0.047504 0.81288 0.355067 ] [ 0.952496 0.18712 0.355067 ] [ 0.452496 0.81288 0.644933 ] ] } "species" { "source-value" [ "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Si" "Si" "Si" "Si" "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" 7.33071780906 "source-unit" "angstrom" } "b" { "source-value" 7.57699557262 "source-unit" "angstrom" } "c" { "source-value" 13.0669979553 "source-unit" "angstrom" } }