{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0.60491 0.784434 0.721969 ] [ 0.965916 0.648582 0.08123 ] [ 0.205617 0.526245 0.453598 ] [ 0.794383 0.026245 0.046402 ] [ 0.39509 0.284434 0.778031 ] [ 0.034084 0.148582 0.41877 ] [ 0.965916 0.851418 0.58123 ] [ 0.60491 0.715566 0.221969 ] [ 0.205617 0.973755 0.953598 ] [ 0.794383 0.473755 0.546402 ] [ 0.034084 0.351418 0.91877 ] [ 0.39509 0.215566 0.278031 ] [ 0.320742 0.861835 0.371071 ] [ 0.679258 0.361835 0.128929 ] [ 0.320742 0.638165 0.871071 ] [ 0.679258 0.138165 0.628929 ] [ 0.5 0 0.5 ] [ 0.747665 0.089644 0.795963 ] [ 0.498449 0.291128 0.57154 ] [ 0.944115 0.33403 0.132384 ] [ 0.055885 0.83403 0.367616 ] [ 0.501551 0.791128 0.92846 ] [ 0.252335 0.589644 0.704037 ] [ 0.5 0.5 0 ] [ 0.747665 0.410356 0.295963 ] [ 0.498449 0.208872 0.07154 ] [ 0.944115 0.16597 0.632384 ] [ 0.055885 0.66597 0.867616 ] [ 0.501551 0.708872 0.42846 ] [ 0.252335 0.910356 0.204037 ] ] } "species" { "source-value" [ "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Ti" "Ti" "Ti" "Ti" "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" 6.91547566 "source-unit" "angstrom" } "b" { "source-value" 9.75584682 "source-unit" "angstrom" } "c" { "source-value" 11.81666984 "source-unit" "angstrom" } "beta" { "source-value" 123.34329681 "source-unit" "degree" } }