{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbnm" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.5 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0 0 0 ] [ 0.483553 0.968162 0.75 ] [ 0.983553 0.531838 0.25 ] [ 0.016447 0.468162 0.75 ] [ 0.516447 0.031838 0.25 ] [ 0.632057 0.176264 0.412017 ] [ 0.132057 0.323736 0.587983 ] [ 0.867943 0.676264 0.087983 ] [ 0.367943 0.823736 0.912017 ] [ 0.367943 0.823736 0.587983 ] [ 0.867943 0.676264 0.412017 ] [ 0.132057 0.323736 0.912017 ] [ 0.632057 0.176264 0.087983 ] [ 0.201733 0.092337 0.25 ] [ 0.701733 0.407663 0.75 ] [ 0.298267 0.592337 0.25 ] [ 0.798267 0.907663 0.75 ] ] } "species" { "source-value" [ "Cd" "Cd" "Cd" "Cd" "Se" "Se" "Se" "Se" "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" 5.37756873 "source-unit" "angstrom" } "b" { "source-value" 6.42439909 "source-unit" "angstrom" } "c" { "source-value" 8.31644586 "source-unit" "angstrom" } }