{ "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 0.847558 ] [ 0.5 0.5 0.152442 ] [ 0.5 0.5 0 ] [ 0 0 0.347558 ] [ 0 0 0.652442 ] [ 0 0 0.5 ] [ 0 0 0.081375 ] [ 0 0 0.918625 ] [ 0.5 0.5 0.581375 ] [ 0.5 0.5 0.418625 ] [ 0 0 0.202364 ] [ 0 0 0.797636 ] [ 0.5 0.5 0.702364 ] [ 0.5 0.5 0.297636 ] [ 0.5 0 0.907597 ] [ 0 0.5 0.907597 ] [ 0.5 0 0.092403 ] [ 0 0.5 0.092403 ] [ 0 0 0 ] [ 0 0.5 0.407597 ] [ 0.5 0 0.407597 ] [ 0 0.5 0.592403 ] [ 0.5 0 0.592403 ] [ 0.5 0.5 0.5 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Fe" "Fe" "Fe" "Fe" "Cl" "Cl" "Cl" "Cl" "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" 3.91603487019 "source-unit" "angstrom" } "c" { "source-value" 23.6453220747 "source-unit" "angstrom" } }