{ "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 ] [ 0.673679 0.173679 0.5 ] [ 0.173679 0.326321 0.5 ] [ 0.826321 0.673679 0.5 ] [ 0.326321 0.826321 0.5 ] [ 0 0.5 0 ] [ 0.5 0 0 ] [ 0.5 0.5 0.5 ] [ 0 0 0.5 ] [ 0.140384 0.640384 0.250153 ] [ 0.859616 0.359616 0.250153 ] [ 0.359616 0.140384 0.250153 ] [ 0.640384 0.859616 0.250153 ] [ 0.140384 0.640384 0.749847 ] [ 0.640384 0.859616 0.749847 ] [ 0.859616 0.359616 0.749847 ] [ 0.359616 0.140384 0.749847 ] ] } "species" { "source-value" [ "Ba" "Ba" "Pr" "Pr" "Pr" "Pr" "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" 6.86452191 "source-unit" "angstrom" } "c" { "source-value" 5.99689468 "source-unit" "angstrom" } }