{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P4/nmm" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0 0.34062 ] [ 0.5 0 0.094292 ] [ 0 0.5 0.905708 ] [ 0 0.5 0.65938 ] [ 0.5 0 0.790996 ] [ 0 0.5 0.209004 ] [ 0.5 0 0.57609 ] [ 0 0.5 0.42391 ] [ 0 0 0.766645 ] [ 0 0.5 0.068672 ] [ 0.5 0 0.931328 ] [ 0 0 0.233355 ] [ 0.5 0.5 0.766645 ] [ 0.5 0.5 0.233355 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Fe" "Fe" "Cl" "Cl" "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" 3.9014167359 "source-unit" "angstrom" } "c" { "source-value" 13.6803932719 "source-unit" "angstrom" } }