{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmnb" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0.975191 0.787888 ] [ 0.75 0.024809 0.212112 ] [ 0.25 0.475191 0.712112 ] [ 0.75 0.524809 0.287888 ] [ 0.75 0.834277 0.584029 ] [ 0.25 0.165723 0.415971 ] [ 0.75 0.334277 0.915971 ] [ 0.25 0.665723 0.084029 ] [ 0.75 0.820949 0.934471 ] [ 0.25 0.179051 0.065529 ] [ 0.75 0.320949 0.565529 ] [ 0.25 0.679051 0.434471 ] [ 0 0 0 ] [ 0.5 0 0 ] [ 0.5 0.5 0.5 ] [ 0 0.5 0.5 ] [ 0.496758 0.666004 0.880917 ] [ 0.996758 0.333996 0.119083 ] [ 0.003242 0.166004 0.619083 ] [ 0.503242 0.833996 0.380917 ] [ 0.503242 0.333996 0.119083 ] [ 0.003242 0.666004 0.880917 ] [ 0.996758 0.833996 0.380917 ] [ 0.496758 0.166004 0.619083 ] [ 0.25 0.788163 0.591206 ] [ 0.75 0.211837 0.408794 ] [ 0.25 0.288163 0.908794 ] [ 0.75 0.711837 0.091206 ] [ 0.75 0.981531 0.799788 ] [ 0.25 0.018469 0.200212 ] [ 0.75 0.481531 0.700212 ] [ 0.25 0.518469 0.299788 ] ] } "species" { "source-value" [ "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Dy" "Dy" "Dy" "Dy" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.57833228 "source-unit" "angstrom" } "b" { "source-value" 9.72988641 "source-unit" "angstrom" } "c" { "source-value" 15.48620502 "source-unit" "angstrom" } }