{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Fd-3m" } "basis-atom-coordinates" { "source-value" [ [ 0.059416 0.875 0.375 ] [ 0.625 0.809416 0.625 ] [ 0.125 0.940584 0.625 ] [ 0.809416 0.625 0.625 ] [ 0.625 0.625 0.809416 ] [ 0.125 0.625 0.940584 ] [ 0.375 0.875 0.690584 ] [ 0.375 0.690584 0.875 ] [ 0.875 0.559416 0.875 ] [ 0.875 0.875 0.559416 ] [ 0.940584 0.625 0.125 ] [ 0.190584 0.875 0.875 ] [ 0.059416 0.375 0.875 ] [ 0.625 0.309416 0.125 ] [ 0.125 0.440584 0.125 ] [ 0.809416 0.125 0.125 ] [ 0.625 0.125 0.309416 ] [ 0.125 0.125 0.440584 ] [ 0.375 0.375 0.190584 ] [ 0.375 0.190584 0.375 ] [ 0.875 0.059416 0.375 ] [ 0.875 0.375 0.059416 ] [ 0.940584 0.125 0.625 ] [ 0.190584 0.375 0.375 ] [ 0.559416 0.875 0.875 ] [ 0.125 0.809416 0.125 ] [ 0.625 0.940584 0.125 ] [ 0.309416 0.625 0.125 ] [ 0.125 0.625 0.309416 ] [ 0.625 0.625 0.440584 ] [ 0.875 0.875 0.190584 ] [ 0.875 0.690584 0.375 ] [ 0.375 0.559416 0.375 ] [ 0.375 0.875 0.059416 ] [ 0.440584 0.625 0.625 ] [ 0.690584 0.875 0.375 ] [ 0.559416 0.375 0.375 ] [ 0.125 0.309416 0.625 ] [ 0.625 0.440584 0.625 ] [ 0.309416 0.125 0.625 ] [ 0.125 0.125 0.809416 ] [ 0.625 0.125 0.940584 ] [ 0.875 0.375 0.690584 ] [ 0.875 0.190584 0.875 ] [ 0.375 0.059416 0.875 ] [ 0.375 0.375 0.559416 ] [ 0.440584 0.125 0.125 ] [ 0.690584 0.375 0.875 ] [ 0.292099 0.957901 0.457901 ] [ 0.042099 0.542099 0.707901 ] [ 0.207901 0.707901 0.707901 ] [ 0.042099 0.707901 0.542099 ] [ 0.792099 0.792099 0.792099 ] [ 0.957901 0.792099 0.957901 ] [ 0.957901 0.957901 0.792099 ] [ 0.707901 0.542099 0.042099 ] [ 0.292099 0.457901 0.957901 ] [ 0.042099 0.042099 0.207901 ] [ 0.207901 0.207901 0.207901 ] [ 0.042099 0.207901 0.042099 ] [ 0.792099 0.292099 0.292099 ] [ 0.957901 0.292099 0.457901 ] [ 0.957901 0.457901 0.292099 ] [ 0.707901 0.042099 0.542099 ] [ 0.792099 0.957901 0.957901 ] [ 0.542099 0.542099 0.207901 ] [ 0.707901 0.707901 0.207901 ] [ 0.542099 0.707901 0.042099 ] [ 0.292099 0.792099 0.292099 ] [ 0.457901 0.792099 0.457901 ] [ 0.457901 0.957901 0.292099 ] [ 0.207901 0.542099 0.542099 ] [ 0.792099 0.457901 0.457901 ] [ 0.542099 0.042099 0.707901 ] [ 0.707901 0.207901 0.707901 ] [ 0.542099 0.207901 0.542099 ] [ 0.292099 0.292099 0.792099 ] [ 0.457901 0.292099 0.957901 ] [ 0.457901 0.457901 0.792099 ] [ 0.207901 0.042099 0.042099 ] [ 0 0.75 0.75 ] [ 0.25 0.75 0.5 ] [ 0 0.5 0.5 ] [ 0.25 0.5 0.75 ] [ 0 0.25 0.25 ] [ 0.25 0.25 0 ] [ 0 0 0 ] [ 0.25 0 0.25 ] [ 0.5 0.75 0.25 ] [ 0.75 0.75 0 ] [ 0.5 0.5 0 ] [ 0.75 0.5 0.25 ] [ 0.5 0.25 0.75 ] [ 0.75 0.25 0.5 ] [ 0.5 0 0.5 ] [ 0.75 0 0.75 ] [ 0 0.75 0.25 ] [ 0.75 0.75 0.5 ] [ 0 0.5 0 ] [ 0.75 0.5 0.75 ] [ 0 0.25 0.75 ] [ 0.75 0.25 0 ] [ 0 0 0.5 ] [ 0.75 0 0.25 ] [ 0.5 0.75 0.75 ] [ 0.25 0.75 0 ] [ 0.5 0.5 0.5 ] [ 0.25 0.5 0.25 ] [ 0.5 0.25 0.25 ] [ 0.25 0.25 0.5 ] [ 0.5 0 0 ] [ 0.25 0 0.75 ] ] } "species" { "source-value" [ "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "short-name" { "source-value" [ "diamond" ] } "a" { "source-value" 11.3789497837 "source-unit" "angstrom" } }