{ "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" [ [ 0.5 0.79195 0.75 ] [ 0.5 0.947183 0.25 ] [ 0.5 0.20805 0.25 ] [ 0.5 0.052817 0.75 ] [ 0 0.29195 0.75 ] [ 0 0.447183 0.25 ] [ 0 0.70805 0.25 ] [ 0 0.552817 0.75 ] [ 0 0.15908 0.75 ] [ 0 0.055461 0.25 ] [ 0 0.84092 0.25 ] [ 0 0.944539 0.75 ] [ 0.5 0.65908 0.75 ] [ 0.5 0.555461 0.25 ] [ 0.5 0.34092 0.25 ] [ 0.5 0.444539 0.75 ] [ 0 0 0 ] [ 0 0.099907 0.001438 ] [ 0 0 0.5 ] [ 0 0.099907 0.498562 ] [ 0 0.20499 0.977858 ] [ 0 0.20499 0.522142 ] [ 0.5 0.95061 0.75 ] [ 0.5 0.849135 0.25 ] [ 0.5 0.04939 0.25 ] [ 0 0.79501 0.477858 ] [ 0 0.79501 0.022142 ] [ 0 0.900093 0.998562 ] [ 0.5 0.150865 0.75 ] [ 0 0.900093 0.501438 ] [ 0.5 0.5 0 ] [ 0.5 0.599907 0.001438 ] [ 0.5 0.5 0.5 ] [ 0.5 0.599907 0.498562 ] [ 0.5 0.70499 0.977858 ] [ 0.5 0.70499 0.522142 ] [ 0 0.45061 0.75 ] [ 0 0.349135 0.25 ] [ 0 0.54939 0.25 ] [ 0.5 0.29501 0.477858 ] [ 0.5 0.29501 0.022142 ] [ 0.5 0.400093 0.998562 ] [ 0 0.650865 0.75 ] [ 0.5 0.400093 0.501438 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "O" "O" "O" "O" "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" 4.08371815 "source-unit" "angstrom" } "b" { "source-value" 27.97984344 "source-unit" "angstrom" } "c" { "source-value" 5.92934063 "source-unit" "angstrom" } }