{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/c" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0.75 0 ] [ 0.25 0.25 0.5 ] [ 0.75 0.25 0 ] [ 0.75 0.75 0.5 ] [ 0 0 0.5 ] [ 0 0 0 ] [ 0 0.54847 0.25 ] [ 0 0.45153 0.75 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0.5 0.04847 0.25 ] [ 0.5 0.95153 0.75 ] [ 0.220198 0.957258 0.296698 ] [ 0.779802 0.957258 0.203302 ] [ 0.779802 0.042742 0.703302 ] [ 0.220198 0.042742 0.796698 ] [ 0.939099 0.314109 0.443704 ] [ 0.060901 0.314109 0.056296 ] [ 0.060901 0.685891 0.556296 ] [ 0.939099 0.685891 0.943704 ] [ 0.720198 0.457258 0.296698 ] [ 0.279802 0.457258 0.203302 ] [ 0.279802 0.542742 0.703302 ] [ 0.720198 0.542742 0.796698 ] [ 0.439099 0.814109 0.443704 ] [ 0.560901 0.814109 0.056296 ] [ 0.560901 0.185891 0.556296 ] [ 0.439099 0.185891 0.943704 ] [ 0.140691 0.921249 0.156185 ] [ 0.859309 0.921249 0.343815 ] [ 0.859309 0.078751 0.843815 ] [ 0.140691 0.078751 0.656185 ] [ 0.318167 0.060391 0.297501 ] [ 0.681833 0.060391 0.202499 ] [ 0.681833 0.939609 0.702499 ] [ 0.318167 0.939609 0.797501 ] [ 0.139768 0.987764 0.400236 ] [ 0.860232 0.987764 0.099764 ] [ 0.860232 0.012236 0.599764 ] [ 0.139768 0.012236 0.900236 ] [ 0.299175 0.830037 0.34444 ] [ 0.700825 0.830037 0.15556 ] [ 0.93004 0.655959 0.090155 ] [ 0.06996 0.655959 0.409845 ] [ 0.06996 0.344041 0.909845 ] [ 0.93004 0.344041 0.590155 ] [ 0.033368 0.601332 0.89103 ] [ 0.966632 0.601332 0.60897 ] [ 0.966632 0.398668 0.10897 ] [ 0.033368 0.398668 0.39103 ] [ 0.974705 0.820861 0.926745 ] [ 0.025295 0.820861 0.573255 ] [ 0.025295 0.179139 0.073255 ] [ 0.974705 0.179139 0.426745 ] [ 0.299175 0.169963 0.84444 ] [ 0.700825 0.169963 0.65556 ] [ 0.640691 0.421249 0.156185 ] [ 0.359309 0.421249 0.343815 ] [ 0.359309 0.578751 0.843815 ] [ 0.640691 0.578751 0.656185 ] [ 0.818167 0.560391 0.297501 ] [ 0.181833 0.560391 0.202499 ] [ 0.181833 0.439609 0.702499 ] [ 0.818167 0.439609 0.797501 ] [ 0.639768 0.487764 0.400236 ] [ 0.360232 0.487764 0.099764 ] [ 0.360232 0.512236 0.599764 ] [ 0.639768 0.512236 0.900236 ] [ 0.799175 0.330037 0.34444 ] [ 0.200825 0.330037 0.15556 ] [ 0.43004 0.155959 0.090155 ] [ 0.56996 0.155959 0.409845 ] [ 0.56996 0.844041 0.909845 ] [ 0.43004 0.844041 0.590155 ] [ 0.533368 0.101332 0.89103 ] [ 0.466632 0.101332 0.60897 ] [ 0.466632 0.898668 0.10897 ] [ 0.533368 0.898668 0.39103 ] [ 0.474705 0.320861 0.926745 ] [ 0.525295 0.320861 0.573255 ] [ 0.525295 0.679139 0.073255 ] [ 0.474705 0.679139 0.426745 ] [ 0.799175 0.669963 0.84444 ] [ 0.200825 0.669963 0.65556 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "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" "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" 10.7628084279 "source-unit" "angstrom" } "b" { "source-value" 10.7796160287 "source-unit" "angstrom" } "c" { "source-value" 10.0252169955 "source-unit" "angstrom" } "beta" { "source-value" 102.749591824 "source-unit" "degree" } }