{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P4/mbm" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.5 0 ] [ 0 0 0 ] [ 0.673917 0.826083 0.5 ] [ 0.826083 0.326083 0.5 ] [ 0.173917 0.673917 0.5 ] [ 0.326083 0.173917 0.5 ] [ 0.5 0 0 ] [ 0 0.5 0 ] [ 0.5 0.5 0.5 ] [ 0 0 0.5 ] [ 0.140205 0.359795 0.740143 ] [ 0.859795 0.640205 0.740143 ] [ 0.640205 0.140205 0.740143 ] [ 0.359795 0.859795 0.740143 ] [ 0.859795 0.640205 0.259857 ] [ 0.640205 0.140205 0.259857 ] [ 0.140205 0.359795 0.259857 ] [ 0.359795 0.859795 0.259857 ] ] } "species" { "source-value" [ "Ba" "Ba" "Y" "Y" "Y" "Y" "Pd" "Pd" "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" 6.59917348 "source-unit" "angstrom" } "c" { "source-value" 5.93197446 "source-unit" "angstrom" } }