{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-rhombohedral-crystal-npt" "instance-id" 1 "space-group" { "source-value" "R-3" } "basis-atom-coordinates" { "source-value" [ [ 0.666667 0.333333 0.833333 ] [ 0.333333 0.666667 0.166667 ] [ 0 1 0.5 ] [ 0 0 0 ] [ 0.666667 0.333333 0.333333 ] [ 0.333333 0.666667 0.666667 ] [ 0.675389 0.971362 0.082482 ] [ 0.295973 0.324611 0.082482 ] [ 0.971362 0.295973 0.917518 ] [ 0.704027 0.675389 0.917518 ] [ 0.324611 0.028638 0.917518 ] [ 0.028638 0.704027 0.082482 ] [ 0.342056 0.304695 0.415815 ] [ 0.96264 0.657944 0.415815 ] [ 0.638029 0.629306 0.250851 ] [ 0.370694 0.008722 0.250851 ] [ 0.991278 0.361971 0.250851 ] [ 0.695305 0.03736 0.415815 ] [ 0.008722 0.638029 0.749149 ] [ 0.629306 0.991278 0.749149 ] [ 0.304695 0.96264 0.584185 ] [ 0.03736 0.342056 0.584185 ] [ 0.657944 0.695305 0.584185 ] [ 0.361971 0.370694 0.749149 ] ] } "species" { "source-value" [ "Mg" "Mg" "Mg" "Pd" "Pd" "Pd" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.10671126 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }