{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmcm" } "basis-atom-coordinates" { "source-value" [ [ 0 0.835901 0.25 ] [ 0 0.164099 0.75 ] [ 0.5 0.335901 0.25 ] [ 0.5 0.664099 0.75 ] [ 0 0.856996 0.926419 ] [ 0 0.856996 0.573581 ] [ 0 0.143004 0.073581 ] [ 0 0.143004 0.426419 ] [ 0.5 0.356996 0.926419 ] [ 0.5 0.356996 0.573581 ] [ 0.5 0.643004 0.073581 ] [ 0.5 0.643004 0.426419 ] [ 0 0.937272 0.379669 ] [ 0 0.937272 0.120331 ] [ 0.5 0.777136 0.916031 ] [ 0.5 0.777136 0.583969 ] [ 0.5 0.209154 0.75 ] [ 0.5 0.790846 0.25 ] [ 0.5 0.222864 0.083969 ] [ 0.5 0.222864 0.416031 ] [ 0 0.062728 0.620331 ] [ 0 0.062728 0.879669 ] [ 0.5 0.437272 0.379669 ] [ 0.5 0.437272 0.120331 ] [ 0 0.277136 0.916031 ] [ 0 0.277136 0.583969 ] [ 0 0.709154 0.75 ] [ 0 0.290846 0.25 ] [ 0 0.722864 0.083969 ] [ 0 0.722864 0.416031 ] [ 0.5 0.562728 0.620331 ] [ 0.5 0.562728 0.879669 ] ] } "species" { "source-value" [ "Ti" "Ti" "Ti" "Ti" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "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" 4.06773968 "source-unit" "angstrom" } "b" { "source-value" 12.33064826 "source-unit" "angstrom" } "c" { "source-value" 10.42153189 "source-unit" "angstrom" } }