{ "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 0.858996 ] [ 0 0 0.141004 ] [ 0 0 0 ] [ 0.5 0.5 0.358996 ] [ 0.5 0.5 0.641004 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0.928063 ] [ 0.5 0.5 0.071937 ] [ 0 0 0.428063 ] [ 0 0 0.571937 ] [ 0.5 0.5 0.805724 ] [ 0.5 0.5 0.194276 ] [ 0 0 0.305724 ] [ 0 0 0.694276 ] [ 0 0.5 0.081855 ] [ 0 0.5 0.918145 ] [ 0.5 0 0.918145 ] [ 0.5 0.5 0 ] [ 0.5 0 0.081855 ] [ 0.5 0 0.581855 ] [ 0.5 0 0.418145 ] [ 0 0.5 0.418145 ] [ 0 0 0.5 ] [ 0 0.5 0.581855 ] ] } "species" { "source-value" [ "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Fe" "Fe" "Fe" "Fe" "Br" "Br" "Br" "Br" "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" 4.01024835566 "source-unit" "angstrom" } "c" { "source-value" 26.7223324663 "source-unit" "angstrom" } }