{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmmm" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0.25 0.5 ] [ 0.75 0.25 0.5 ] [ 0.75 0.75 0.5 ] [ 0.25 0.75 0.5 ] [ 0.271441 0 0.5 ] [ 0.728559 0 0.5 ] [ 0.771441 0.5 0.5 ] [ 0.228559 0.5 0.5 ] [ 0 0.8761 0 ] [ 0.5 0.122924 0 ] [ 0.5 0.877076 0 ] [ 0 0.1239 0 ] [ 0.5 0.3761 0 ] [ 0 0.622924 0 ] [ 0 0.377076 0 ] [ 0.5 0.6239 0 ] [ 0.758768 0.897063 0 ] [ 0.241232 0.102937 0 ] [ 0 0.2475 0 ] [ 0 0.909696 0.5 ] [ 0.5 0.883971 0.5 ] [ 0.241232 0.897063 0 ] [ 0.758768 0.102937 0 ] [ 0 0.7525 0 ] [ 0.5 0.116029 0.5 ] [ 0.5 0 0 ] [ 0 0.090304 0.5 ] [ 0.258768 0.397063 0 ] [ 0.741232 0.602937 0 ] [ 0.5 0.7475 0 ] [ 0.5 0.409696 0.5 ] [ 0 0.383971 0.5 ] [ 0.741232 0.397063 0 ] [ 0.258768 0.602937 0 ] [ 0.5 0.2525 0 ] [ 0 0.616029 0.5 ] [ 0 0.5 0 ] [ 0.5 0.590304 0.5 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Sm" "Sm" "Sm" "Sm" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "O" "O" "O" "O" "O" "O" "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" 8.05248978 "source-unit" "angstrom" } "b" { "source-value" 15.76706339 "source-unit" "angstrom" } "c" { "source-value" 3.94164052 "source-unit" "angstrom" } }