{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmnb" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0.743051 0.844453 ] [ 0.75 0.256949 0.155547 ] [ 0.25 0.243051 0.655547 ] [ 0.75 0.756949 0.344453 ] [ 0.25 0.081447 0.395972 ] [ 0.75 0.418553 0.895972 ] [ 0.25 0.581447 0.104028 ] [ 0.75 0.918553 0.604028 ] [ 0.25 0.065741 0.888348 ] [ 0.75 0.934259 0.111652 ] [ 0.25 0.565741 0.611652 ] [ 0.75 0.434259 0.388348 ] [ 0.25 0.58231 0.42679 ] [ 0.75 0.41769 0.57321 ] [ 0.25 0.08231 0.07321 ] [ 0.75 0.91769 0.92679 ] [ 0.25 0.974173 0.716335 ] [ 0.75 0.025827 0.283665 ] [ 0.25 0.474173 0.783665 ] [ 0.75 0.525827 0.216335 ] [ 0.25 0.880302 0.475605 ] [ 0.75 0.119698 0.524395 ] [ 0.25 0.380302 0.024395 ] [ 0.75 0.619698 0.975605 ] [ 0.75 0.705198 0.664694 ] [ 0.25 0.294802 0.335306 ] [ 0.25 0.794802 0.164694 ] [ 0.75 0.205198 0.835306 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "O" "O" "O" "O" "O" "O" "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" 3.05557795 "source-unit" "angstrom" } "b" { "source-value" 9.3288459 "source-unit" "angstrom" } "c" { "source-value" 10.84689822 "source-unit" "angstrom" } }