{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pcmn" } "basis-atom-coordinates" { "source-value" [ [ 0.072385 0.25 0.592307 ] [ 0.427615 0.25 0.092307 ] [ 0.572385 0.75 0.907693 ] [ 0.927615 0.75 0.407693 ] [ 0 0 0 ] [ 0 0.5 0 ] [ 0.009749 0.75 0.727009 ] [ 0.490251 0.75 0.227009 ] [ 0.5 0.5 0.5 ] [ 0.5 0 0.5 ] [ 0.509749 0.25 0.772991 ] [ 0.990251 0.25 0.272991 ] [ 0.231684 0.25 0.43991 ] [ 0.234893 0.025879 0.662656 ] [ 0.234893 0.474121 0.662656 ] [ 0.228267 0.75 0.90834 ] [ 0.271733 0.75 0.40834 ] [ 0.265107 0.025879 0.162656 ] [ 0.265107 0.474121 0.162656 ] [ 0.268316 0.25 0.93991 ] [ 0.731684 0.75 0.06009 ] [ 0.734893 0.525879 0.837344 ] [ 0.734893 0.974121 0.837344 ] [ 0.728267 0.25 0.59166 ] [ 0.771733 0.25 0.09166 ] [ 0.765107 0.525879 0.337344 ] [ 0.765107 0.974121 0.337344 ] [ 0.768316 0.75 0.56009 ] ] } "species" { "source-value" [ "Be" "Be" "Be" "Be" "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" 4.64980841 "source-unit" "angstrom" } "b" { "source-value" 5.87237444 "source-unit" "angstrom" } "c" { "source-value" 10.0597599 "source-unit" "angstrom" } }