{ "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" [ [ 0.666667 0.333333 0.75 ] [ 0.333333 0.666667 0.25 ] [ 0.613603 0.706619 0.75 ] [ 0.906984 0.613603 0.25 ] [ 0.706619 0.093016 0.25 ] [ 0.293381 0.906984 0.75 ] [ 0.093016 0.386397 0.75 ] [ 0.386397 0.293381 0.25 ] [ 0.784826 0.806265 0.75 ] [ 0.97856 0.784826 0.25 ] [ 0.806265 0.02144 0.25 ] [ 0.193735 0.97856 0.75 ] [ 0.02144 0.215174 0.75 ] [ 0.215174 0.193735 0.25 ] [ 0.456397 0.259173 0.048302 ] [ 0.197223 0.456397 0.548302 ] [ 0.439264 0.467141 0.25 ] [ 0.972124 0.439264 0.75 ] [ 0.467141 0.027876 0.75 ] [ 0.532859 0.972124 0.25 ] [ 0.027876 0.560736 0.25 ] [ 0.560736 0.532859 0.75 ] [ 0.456397 0.259173 0.451698 ] [ 0.197223 0.456397 0.951698 ] [ 0.259173 0.802777 0.951698 ] [ 0.740827 0.197223 0.451698 ] [ 0.802777 0.543603 0.451698 ] [ 0.543603 0.740827 0.951698 ] [ 0.543603 0.740827 0.548302 ] [ 0.802777 0.543603 0.048302 ] [ 0.740827 0.197223 0.048302 ] [ 0.259173 0.802777 0.548302 ] ] } "species" { "source-value" [ "Nd" "Nd" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "O" "O" "O" "O" "O" "O" "O" "O" "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" } "a" { "source-value" 9.52112681303 "source-unit" "angstrom" } "c" { "source-value" 5.86479413 "source-unit" "angstrom" } }