{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P6_3/m" } "basis-atom-coordinates" { "source-value" [ [ 0.584627 0.722462 0.25 ] [ 0.862165 0.584627 0.75 ] [ 0.415373 0.277538 0.75 ] [ 0.137835 0.415373 0.25 ] [ 0.277538 0.862165 0.25 ] [ 0.722462 0.137835 0.75 ] [ 0.162678 0.433915 0.75 ] [ 0.566085 0.728763 0.75 ] [ 0.837322 0.566085 0.25 ] [ 0.728763 0.162678 0.25 ] [ 0.271237 0.837322 0.75 ] [ 0.433915 0.271237 0.25 ] [ 0 0 0.25 ] [ 0 0 0.75 ] [ 0.36653 0.550135 0.25 ] [ 0.720189 0.145417 0.987761 ] [ 0.765 0.965007 0.75 ] [ 0.775364 0.719434 0.75 ] [ 0 0 0 ] [ 0.200006 0.235 0.75 ] [ 0.034993 0.799994 0.75 ] [ 0.05593 0.775364 0.25 ] [ 0.279811 0.854583 0.487761 ] [ 0.145417 0.425228 0.487761 ] [ 0.63347 0.449865 0.75 ] [ 0.940698 0.413138 0.25 ] [ 0.799994 0.765 0.25 ] [ 0.854583 0.574772 0.987761 ] [ 0.574772 0.720189 0.012239 ] [ 0.235 0.034993 0.25 ] [ 0.719434 0.94407 0.25 ] [ 0.816395 0.36653 0.75 ] [ 0.224636 0.280566 0.25 ] [ 0.47244 0.059302 0.25 ] [ 0.279811 0.854583 0.012239 ] [ 0.52756 0.940698 0.75 ] [ 0.425228 0.279811 0.987761 ] [ 0.413138 0.47244 0.75 ] [ 0.145417 0.425228 0.012239 ] [ 0.720189 0.145417 0.512239 ] [ 0.280566 0.05593 0.75 ] [ 0.854583 0.574772 0.512239 ] [ 0.059302 0.586862 0.75 ] [ 0.449865 0.816395 0.25 ] [ 0 0 0.5 ] [ 0.586862 0.52756 0.25 ] [ 0.550135 0.183605 0.75 ] [ 0.94407 0.224636 0.75 ] [ 0.425228 0.279811 0.512239 ] [ 0.666667 0.333333 0.25 ] [ 0.965007 0.200006 0.25 ] [ 0.574772 0.720189 0.487761 ] [ 0.183605 0.63347 0.25 ] [ 0.333333 0.666667 0.75 ] ] } "species" { "source-value" [ "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Ag" "Ag" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "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" 10.7570371056 "source-unit" "angstrom" } "c" { "source-value" 8.52095076 "source-unit" "angstrom" } }