{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmmb" } "basis-atom-coordinates" { "source-value" [ [ 0 0.75 0.191126 ] [ 0 0.25 0.063729 ] [ 0 0.75 0.936271 ] [ 0 0.25 0.808874 ] [ 0 0.75 0.681174 ] [ 0 0.75 0.43632 ] [ 0 0.25 0.56368 ] [ 0 0.25 0.318826 ] [ 0.5 0.75 0.063844 ] [ 0.5 0.75 0.807943 ] [ 0.5 0.25 0.936156 ] [ 0.5 0.25 0.192057 ] [ 0.5 0.75 0.561167 ] [ 0.5 0.25 0.685035 ] [ 0.5 0.25 0.438833 ] [ 0.5 0.75 0.314965 ] [ 0.5 0.500854 0.127538 ] [ 0.5 0 0 ] [ 0.5 0.499146 0.872462 ] [ 0.5 0.500393 0.623283 ] [ 0.5 0.985842 0.744737 ] [ 0.5 0 0.5 ] [ 0.5 0.499607 0.376717 ] [ 0.5 0.014158 0.255263 ] [ 0.5 0.999146 0.127538 ] [ 0.5 0.5 0 ] [ 0.5 0.000854 0.872462 ] [ 0.5 0.514158 0.744737 ] [ 0.5 0.999607 0.623283 ] [ 0.5 0.000393 0.376717 ] [ 0.5 0.5 0.5 ] [ 0.5 0.485842 0.255263 ] [ 0 0.75 0.063769 ] [ 0 0.25 0.936231 ] [ 0 0.75 0.806042 ] [ 0 0.25 0.677613 ] [ 0 0.75 0.564596 ] [ 0 0.25 0.435404 ] [ 0 0.75 0.322387 ] [ 0 0.25 0.193958 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "La" "La" "La" "La" "Ti" "Ti" "Ti" "Ti" "Cr" "Cr" "Cr" "Cr" "O" "O" "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" 3.98203093 "source-unit" "angstrom" } "b" { "source-value" 5.65537963487 "source-unit" "angstrom" } "c" { "source-value" 22.4397991112 "source-unit" "angstrom" } }