{ "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 0.862883 ] [ 0.5 0.5 0 ] [ 0.5 0.5 0.137117 ] [ 0 0 0.362883 ] [ 0 0 0.5 ] [ 0 0 0.637117 ] [ 0 0 0.929725 ] [ 0 0 0.070275 ] [ 0.5 0.5 0.429725 ] [ 0.5 0.5 0.570275 ] [ 0 0.5 0.75 ] [ 0.5 0 0.75 ] [ 0.5 0 0.25 ] [ 0 0.5 0.25 ] [ 0 0 0.806168 ] [ 0 0 0.193832 ] [ 0.5 0.5 0.306168 ] [ 0.5 0.5 0.693832 ] [ 0.5 0 0.079644 ] [ 0 0 0 ] [ 0 0.5 0.920356 ] [ 0 0.5 0.079644 ] [ 0.5 0 0.920356 ] [ 0 0.5 0.579644 ] [ 0.5 0.5 0.5 ] [ 0.5 0 0.420356 ] [ 0.5 0 0.579644 ] [ 0 0.5 0.420356 ] ] } "species" { "source-value" [ "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Fe" "Fe" "Fe" "Fe" "Cu" "Cu" "Cu" "Cu" "Se" "Se" "Se" "Se" "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" 4.00328649746 "source-unit" "angstrom" } "c" { "source-value" 27.3376027855 "source-unit" "angstrom" } }