{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pcnb" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.75 0.370921 ] [ 0 0.25 0.129079 ] [ 0.5 0.25 0.629079 ] [ 0 0.75 0.870921 ] [ 0 0.75 0.609435 ] [ 0.5 0.25 0.890565 ] [ 0 0.25 0.390565 ] [ 0.5 0.75 0.109435 ] [ 0.853809 0.473644 0.299872 ] [ 0.353809 0.526356 0.200128 ] [ 0.646191 0.973644 0.200128 ] [ 0.146191 0.026356 0.299872 ] [ 0.146191 0.526356 0.700128 ] [ 0.646191 0.473644 0.799872 ] [ 0.353809 0.026356 0.799872 ] [ 0.853809 0.973644 0.700128 ] [ 0.754132 0.592931 0.037611 ] [ 0.254132 0.407069 0.462389 ] [ 0.745868 0.092931 0.462389 ] [ 0.245868 0.907069 0.037611 ] [ 0.245868 0.407069 0.962389 ] [ 0.745868 0.592931 0.537611 ] [ 0.254132 0.907069 0.537611 ] [ 0.754132 0.092931 0.962389 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Zn" "Zn" "Zn" "Zn" "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" 6.59373725 "source-unit" "angstrom" } "b" { "source-value" 6.94236724 "source-unit" "angstrom" } "c" { "source-value" 15.59730485 "source-unit" "angstrom" } }