{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4_1/amd" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.75 0.158943 ] [ 0 0.75 0.908943 ] [ 0.5 0.25 0.841057 ] [ 0 0.25 0.091057 ] [ 0 0.25 0.658943 ] [ 0.5 0.25 0.408943 ] [ 0 0.75 0.341057 ] [ 0.5 0.75 0.591057 ] [ 0.5 0.25 0.125 ] [ 0.5 0.75 0.875 ] [ 0.210805 0.5 0 ] [ 0.25 0.460805 0.75 ] [ 0.75 0.039195 0.75 ] [ 0.789195 0 0 ] [ 0.789195 0.5 0 ] [ 0.25 0.039195 0.75 ] [ 0.75 0.460805 0.75 ] [ 0.210805 0 0 ] [ 0 0.75 0.625 ] [ 0 0.25 0.375 ] [ 0.710805 0 0.5 ] [ 0.75 0.960805 0.25 ] [ 0.25 0.539195 0.25 ] [ 0.289195 0.5 0.5 ] [ 0.289195 0 0.5 ] [ 0.75 0.539195 0.25 ] [ 0.25 0.960805 0.25 ] [ 0.710805 0.5 0.5 ] [ 0.168707 0.75 0.18257 ] [ 0 0.918707 0.06743 ] [ 0.312788 0.562788 0.875 ] [ 0.687212 0.062788 0.125 ] [ 0.312788 0.437212 0.125 ] [ 0.687212 0.937212 0.875 ] [ 0.687212 0.437212 0.125 ] [ 0.312788 0.937212 0.875 ] [ 0.687212 0.562788 0.875 ] [ 0.312788 0.062788 0.125 ] [ 0.5 0.5 0 ] [ 0.25 0.75 0.75 ] [ 0.75 0.75 0.75 ] [ 0.5 0 0 ] [ 0.831293 0.75 0.18257 ] [ 0 0.081293 0.93257 ] [ 0 0.418707 0.93257 ] [ 0.831293 0.25 0.81743 ] [ 0.168707 0.25 0.81743 ] [ 0 0.581293 0.06743 ] [ 0 0.463823 0.230689 ] [ 0.713823 0.75 0.019311 ] [ 0.286177 0.75 0.019311 ] [ 0 0.536177 0.769311 ] [ 0 0.963823 0.769311 ] [ 0.286177 0.25 0.980689 ] [ 0.713823 0.25 0.980689 ] [ 0 0.036177 0.230689 ] [ 0.668707 0.25 0.68257 ] [ 0.5 0.418707 0.56743 ] [ 0.812788 0.062788 0.375 ] [ 0.187212 0.562788 0.625 ] [ 0.812788 0.937212 0.625 ] [ 0.187212 0.437212 0.375 ] [ 0.187212 0.937212 0.625 ] [ 0.812788 0.437212 0.375 ] [ 0.187212 0.062788 0.375 ] [ 0.812788 0.562788 0.625 ] [ 0 0 0.5 ] [ 0.75 0.25 0.25 ] [ 0.25 0.25 0.25 ] [ 0 0.5 0.5 ] [ 0.331293 0.25 0.68257 ] [ 0.5 0.581293 0.43257 ] [ 0.5 0.918707 0.43257 ] [ 0.331293 0.75 0.31743 ] [ 0.668707 0.75 0.31743 ] [ 0.5 0.081293 0.56743 ] [ 0.5 0.963823 0.730689 ] [ 0.213823 0.25 0.519311 ] [ 0.786177 0.25 0.519311 ] [ 0.5 0.036177 0.269311 ] [ 0.5 0.463823 0.269311 ] [ 0.786177 0.75 0.480689 ] [ 0.213823 0.75 0.480689 ] [ 0.5 0.536177 0.730689 ] ] } "species" { "source-value" [ "Y" "Y" "Y" "Y" "Y" "Y" "Y" "Y" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "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" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "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" 8.30318608585 "source-unit" "angstrom" } "c" { "source-value" 17.2145489317 "source-unit" "angstrom" } }