{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P4/mmm" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.5 0.197114 ] [ 0.5 0.5 0.802886 ] [ 0.5 0.5 0.5 ] [ 0 0 0.368125 ] [ 0 0 0.631875 ] [ 0 0 0 ] [ 0 0.5 0.620909 ] [ 0.5 0 0.379091 ] [ 0.5 0 0.620909 ] [ 0 0 0.14934 ] [ 0 0.5 0.379091 ] [ 0 0 0.85066 ] ] } "species" { "source-value" [ "Ba" "Ba" "Y" "Cu" "Cu" "Cu" "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" 3.89057356 "source-unit" "angstrom" } "c" { "source-value" 12.12301951 "source-unit" "angstrom" } }