{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4_1/a" } "basis-atom-coordinates" { "source-value" [ [ 0 0.75 0.875 ] [ 0 0.25 0.125 ] [ 0.5 0.25 0.375 ] [ 0.5 0.75 0.625 ] [ 0.5 0 0 ] [ 0.25 0.25 0.75 ] [ 0.75 0.25 0.75 ] [ 0.5 0.5 0 ] [ 0 0.5 0.5 ] [ 0.75 0.75 0.25 ] [ 0.25 0.75 0.25 ] [ 0 0 0.5 ] [ 0.651154 0.451299 0.175524 ] [ 0.798701 0.401154 0.925524 ] [ 0.201299 0.098846 0.925524 ] [ 0.348846 0.048701 0.175524 ] [ 0.348846 0.548701 0.824476 ] [ 0.201299 0.598846 0.074476 ] [ 0.651154 0.951299 0.824476 ] [ 0.798701 0.901154 0.074476 ] [ 0.151154 0.951299 0.675524 ] [ 0.298701 0.901154 0.425524 ] [ 0.701299 0.598846 0.425524 ] [ 0.848846 0.548701 0.675524 ] [ 0.848846 0.048701 0.324476 ] [ 0.701299 0.098846 0.574476 ] [ 0.151154 0.451299 0.324476 ] [ 0.298701 0.401154 0.574476 ] ] } "species" { "source-value" [ "Pr" "Pr" "Pr" "Pr" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "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" 5.96757862681 "source-unit" "angstrom" } "c" { "source-value" 10.3163819107 "source-unit" "angstrom" } }