{ "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" [ [ 0.382663 0.433319 0.633717 ] [ 0.617337 0.933319 0.866283 ] [ 0.617337 0.566681 0.366283 ] [ 0.382663 0.066681 0.133717 ] [ 0.877477 0.399107 0.6652 ] [ 0.122523 0.899107 0.8348 ] [ 0.122523 0.600893 0.3348 ] [ 0.877477 0.100893 0.1652 ] [ 0.6645 0.562862 0.088792 ] [ 0.3355 0.062862 0.411208 ] [ 0.3355 0.437138 0.911208 ] [ 0.6645 0.937138 0.588792 ] [ 0.844411 0.422281 0.904017 ] [ 0.155589 0.922281 0.595983 ] [ 0.155589 0.577719 0.095983 ] [ 0.844411 0.077719 0.404017 ] [ 0.774424 0.092711 0.5158 ] [ 0.225576 0.592711 0.9842 ] [ 0.225576 0.907289 0.4842 ] [ 0.774424 0.407289 0.0158 ] [ 0.644192 0.820718 0.07091 ] [ 0.355808 0.320718 0.42909 ] [ 0.355808 0.179282 0.92909 ] [ 0.644192 0.679282 0.57091 ] [ 0.593506 0.419897 0.174939 ] [ 0.406494 0.919897 0.325061 ] [ 0.406494 0.580103 0.825061 ] [ 0.593506 0.080103 0.674939 ] [ 0.10986 0.807479 0.143128 ] [ 0.89014 0.307479 0.356872 ] [ 0.89014 0.192521 0.856872 ] [ 0.10986 0.692521 0.643128 ] [ 0.853135 0.855978 0.342795 ] [ 0.146865 0.355978 0.157205 ] [ 0.146865 0.144022 0.657205 ] [ 0.853135 0.644022 0.842795 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "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" 7.2751642879 "source-unit" "angstrom" } "b" { "source-value" 5.21980597 "source-unit" "angstrom" } "c" { "source-value" 11.6436134737 "source-unit" "angstrom" } "beta" { "source-value" 92.4823710281 "source-unit" "degree" } }