{ "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 0.25 ] [ 0.333333 0.666667 0.75 ] [ 0.292211 0.383901 0.25 ] [ 0.908309 0.292211 0.75 ] [ 0.383901 0.091691 0.75 ] [ 0.616099 0.908309 0.25 ] [ 0.091691 0.707789 0.25 ] [ 0.707789 0.616099 0.75 ] [ 0.466202 0.437169 0.25 ] [ 0.029033 0.466202 0.75 ] [ 0.437169 0.970967 0.75 ] [ 0.562831 0.029033 0.25 ] [ 0.970967 0.533798 0.25 ] [ 0.533798 0.562831 0.75 ] [ 0.80392 0.258345 0.949807 ] [ 0.545576 0.80392 0.449807 ] [ 0.258345 0.454424 0.449807 ] [ 0.741655 0.545576 0.949807 ] [ 0.454424 0.19608 0.949807 ] [ 0.19608 0.741655 0.449807 ] [ 0.19608 0.741655 0.050193 ] [ 0.454424 0.19608 0.550193 ] [ 0.741655 0.545576 0.550193 ] [ 0.258345 0.454424 0.050193 ] [ 0.545576 0.80392 0.050193 ] [ 0.80392 0.258345 0.550193 ] [ 0.192439 0.212763 0.25 ] [ 0.979676 0.192439 0.75 ] [ 0.212763 0.020324 0.75 ] [ 0.787237 0.979676 0.25 ] [ 0.020324 0.807561 0.25 ] [ 0.807561 0.787237 0.75 ] ] } "species" { "source-value" [ "Pr" "Pr" "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" 9.51854558389 "source-unit" "angstrom" } "c" { "source-value" 5.91857614 "source-unit" "angstrom" } }