{ "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" [ [ 0.643699 0.209209 0.394934 ] [ 0.356301 0.709209 0.105066 ] [ 0.356301 0.790791 0.605066 ] [ 0.643699 0.290791 0.894934 ] [ 0.10245 0.286157 0.685851 ] [ 0.89755 0.786157 0.814149 ] [ 0.89755 0.713843 0.314149 ] [ 0.10245 0.213843 0.185851 ] [ 0.169275 0.150289 0.439547 ] [ 0.830725 0.650289 0.060453 ] [ 0.830725 0.849711 0.560453 ] [ 0.169275 0.349711 0.939547 ] [ 0.356185 0.724411 0.840656 ] [ 0.643815 0.224411 0.659344 ] [ 0.643815 0.275589 0.159344 ] [ 0.356185 0.775589 0.340656 ] [ 0.496262 0.200588 0.137007 ] [ 0.503738 0.700588 0.362993 ] [ 0.503738 0.799412 0.862993 ] [ 0.496262 0.299412 0.637007 ] [ 0.258646 0.727974 0.237951 ] [ 0.741354 0.227974 0.262049 ] [ 0.741354 0.272026 0.762049 ] [ 0.258646 0.772026 0.737951 ] [ 0.180871 0.228036 0.046481 ] [ 0.819129 0.728036 0.453519 ] [ 0.819129 0.771964 0.953519 ] [ 0.180871 0.271964 0.546481 ] [ 0.946255 0.712154 0.152057 ] [ 0.053745 0.212154 0.347943 ] [ 0.053745 0.287846 0.847943 ] [ 0.946255 0.787846 0.652057 ] [ 0.299442 0.577496 0.930453 ] [ 0.700558 0.077496 0.569547 ] [ 0.700558 0.422504 0.069547 ] [ 0.299442 0.922504 0.430453 ] ] } "species" { "source-value" [ "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "B" "B" "B" "B" "B" "B" "B" "B" "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" 9.29319997617 "source-unit" "angstrom" } "b" { "source-value" 3.16215193 "source-unit" "angstrom" } "c" { "source-value" 12.4349939634 "source-unit" "angstrom" } "beta" { "source-value" 104.496054888 "source-unit" "degree" } }