{ "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" [ [ 0.5 0.5 0.857813 ] [ 0.5 0.5 0.142187 ] [ 0 0 0.357813 ] [ 0 0 0.642187 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0 0 ] [ 0 0.5 0 ] [ 0 0 0.838182 ] [ 0 0 0.161818 ] [ 0 0.5 0.5 ] [ 0.5 0 0.5 ] [ 0.5 0.5 0.338182 ] [ 0.5 0.5 0.661818 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Hf" "Hf" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 4.96669134 "source-unit" "angstrom" } "c" { "source-value" 15.86660273 "source-unit" "angstrom" } }