{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4/mmm" } "basis-atom-coordinates" { "source-value" [ [ 0 0.5 0 ] [ 0.5 0 0 ] [ 0.5 0 0.5 ] [ 0 0.5 0.5 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0 0 0.5 ] [ 0.803998 0.803998 0 ] [ 0.196002 0.803998 0 ] [ 0 0 0.281373 ] [ 0.196002 0.196002 0 ] [ 0 0 0.718627 ] [ 0.803998 0.196002 0 ] [ 0.303998 0.303998 0.5 ] [ 0.696002 0.303998 0.5 ] [ 0.5 0.5 0.781373 ] [ 0.696002 0.696002 0.5 ] [ 0.5 0.5 0.218627 ] [ 0.303998 0.696002 0.5 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "U" "U" "Cu" "Cu" "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" 7.30535047683 "source-unit" "angstrom" } "c" { "source-value" 8.04938807912 "source-unit" "angstrom" } }